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Record - 1 of 184   [TOP]
Inhibitor IDSARSCOV2-0043
Inhibitor Nameaprepitant
FormulaC23H21F7N4O3
SMILESC[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
Inhibitor Structure
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PubChem ID 135413536
Drug Bank ID DB00673
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host TargetNK1 receptors (P25103)
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight534.44
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count8
XLogP5.22
PSA75.19
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7128649/
DOI 10.1016/j.jgg.2020.02.001
Curator NameAnkita
Curatorayushu567@gmail.com


Record - 2 of 184   [TOP]
Inhibitor IDSARSCOV2-0316
Inhibitor Namevinylsulfone
FormulaC4H6O2S
SMILESC=CS(=O)(=O)C=C
Inhibitor Structure
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PubChem ID 6496
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host TargetACE-3 receptor (D0G895)
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeprotease inhibitor
Molecular Weight118.15
IC50 (in uM)0.32/0.07/0.08 nM
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count2
XLogP0.16
PSA34.14
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7162020/
DOI https://doi.org/10.26434/chemrxiv.11728983.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 3 of 184   [TOP]
Inhibitor IDSARSCOV2-0054
Inhibitor Namebaricitinib
FormulaC16H17N7O2S
SMILESCCS(=O)(=O)N1CC(CC#N)(C1)N1C=C(C=N1)C1=C2C=CNC2=NC=N1
Inhibitor Structure
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PubChem ID 44205240
Drug Bank ID DB11817
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID5RGS_A
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdACE2_HUMAN
GO CodeISM
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight371.42
IC50 (in uM)Ki =1.050 uM
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bond Count4
XLogP-0.1
PSA120.5
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Comparative_Computational_Study_of_SARS-CoV-2_Receptors_Antagonists_from_Already_Approved_Drugs/12044538/3
DOI https://doi.org/10.26434/chemrxiv.12044538.v3
Curator NameAnkita
Curatorsanjeevani123marcha@gmail.com


Record - 4 of 184   [TOP]
Inhibitor IDSARSCOV2-0006
Inhibitor Name3CLpro-1
FormulaC25H25ClFN3O4
SMILESC1CNC(=O)C1CC(C=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C=CC3=C(C=C(C=C3)Cl)F
Inhibitor Structure
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PubChem ID 44578386
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeprotease inhibitor
Molecular Weight485.94
IC50 (in uM)0.20/1.17
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor3
No. of Rotatable Bond Count10
XLogP2.44
PSA104.3
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Learning_from_the_Past_Possible_Urgent_Prevention_and_Treatment_Options_for_Severe_Acute_Respiratory_Infections_Caused_by_2019-nCoV/11728983/1
DOI https://doi.org/10.26434/chemrxiv.11728983.v1
Curator Name
Curatorshukla.ankita39@gmail.com


Record - 5 of 184   [TOP]
Inhibitor IDSARSCOV2-0003
Inhibitor Name11b(N-((S)-3-(3-fluorophenyl)-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)propan-2-yl)-1H-indole-2-carboxamide)
FormulaC25H25FN4O4
Inhibitor Structure
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PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell lineVero E6 cells
In-vivo Testin vitro
Outcomeviral copy numbers
IC50 (in uM)0.04
EC50 (in uM)0.33
Kd(in nM)
H-bond Acceptor4
H-bond Donor4
No. of Rotatable Bond Count9
XLogP1.35
PSA120.1
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Novel
Reference(s)https://www.biorxiv.org/content/10.1101/2020.03.25.996348v1.full.pdf
DOI https://doi.org/10.1101/2020.03.25.996348
Curator NameNishi
Curatorayushu567@gmail.com


Record - 6 of 184   [TOP]
Inhibitor IDSARSCOV2-0002
Inhibitor Name11a(N-((S)-3-cyclohexyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)propan-2-yl)-1H-indole-2-carboxamide)
FormulaC25H32N4O4
Inhibitor Structure
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PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell lineVero E6 cells
In-vivo Testin vitro
Outcomeviral copy numbers
IC50 (in uM)0.05
EC50 (in uM)0.42
Kd(in nM)
H-bond Acceptor4
H-bond Donor4
No. of Rotatable Bond Count9
XLogP1.68
PSA120.1
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Novel
Reference(s)https://www.biorxiv.org/content/10.1101/2020.03.25.996348v1.full.pdf
DOI 
Curator NameNishi
Curatorayushu567@gmail.com


Record - 7 of 184   [TOP]
Inhibitor IDSARSCOV2-0207
Inhibitor NameN3 inhibitor
FormulaC35H50N6O8
Inhibitor Structure
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PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell lineVero cells
In-vivo Testin vitro
Outcome
IC50 (in uM)
EC50 (in uM)16.77
Kd(in nM)
H-bond Acceptor8
H-bond Donor6
No. of Rotatable Bond Count18
XLogP2.48
PSA200.9
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI https://doi.org/10.1038/s41586-020-2223-y
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 8 of 184   [TOP]
Inhibitor IDSARSCOV2-0126
Inhibitor Nameebselen
FormulaC13H9NOSe
SMILESO=C1N([Se]C2=CC=CC=C12)C1=CC=CC=C1
Inhibitor Structure
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PubChem ID 3194
Drug Bank ID DB12610
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeIDA
Cell linevero cells
In-vivo Testin vitro
Outcome
Molecular Weight274.19
IC50 (in uM)
EC50 (in uM)4.67
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count1
XLogP2.65
PSA20.31
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI  10.2174/187152609787847659
Curator NameAyush
Curatorayushu567@gmail.com


Record - 9 of 184   [TOP]
Inhibitor IDSARSCOV2-0129
Inhibitor NameEfavirenz
FormulaC14H9ClF3NO2
SMILESFC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
Inhibitor Structure
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PubChem ID 64139
Drug Bank ID DB00625
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target IDYP_009725301.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight315.68
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)199.17
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bond Count3
XLogP4.46
PSA38.33
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929547
Curator Namesanjeevani
Curatorsanjeevani123marcha@gmail.com


Record - 10 of 184   [TOP]
Inhibitor IDSARSCOV2-0261.1
Inhibitor NameRitonavir
FormulaC37H48N6O5S2
SMILESCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
Inhibitor Structure
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PubChem ID 392622
Drug Bank ID DB00503
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target IDYP_009725301.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo TestIn silico
Outcome
Molecular Weight720.95
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)204.05
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count18
XLogP5.22
PSA145.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929547
Curator NameAnkita
Curatornishisharmacool14@gmail.com


Record - 11 of 184   [TOP]
Inhibitor IDSARSCOV2-0123
Inhibitor NameDolutegravir
FormulaC20H19F2N3O5
SMILES[H][C@]12CN3C=C(C(=O)NCC4=CC=C(F)C=C4F)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
Inhibitor Structure
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PubChem ID 54726191
Drug Bank ID DB08930
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target IDYP_009725301.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight419.39
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)336.91
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count3
XLogP1.10
PSA99.18
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929547
Curator Namesanjeevani
Curatorsanjeevani123marcha@gmail.com


Record - 12 of 184   [TOP]
Inhibitor IDSARSCOV2-0261.2
Inhibitor NameRitonavir (isomeric)
FormulaC37H48N6O5S2
SMILESCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
Inhibitor Structure
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PubChem ID 392622
Drug Bank ID DB00503
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target IDYP_009725301.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo TestIn silico
Outcome
Molecular Weight720.95
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)609.02
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count18
XLogP5.22
PSA145.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929549
Curator NameAnkita
Curatornishisharmacool14@gmail.com


Record - 13 of 184   [TOP]
Inhibitor IDSARSCOV2-0058
Inhibitor NameBepotastine
FormulaC21H25ClN2O3
SMILESOC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
Inhibitor Structure
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PubChem ID 164522
Drug Bank ID DB04890
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight388.89
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count8
XLogP0.55
PSA62.66
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7128649/
DOI 10.1016/j.jgg.2020.02.001
Curator NameAnkita
Curatorsanjeevani123marcha@gmail.com


Record - 14 of 184   [TOP]
Inhibitor IDSARSCOV2-0064
Inhibitor NameBiotin (vitamin B7)
FormulaC10H16N2O3S
SMILESC1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
Inhibitor Structure
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PubChem ID 638035
Drug Bank ID DB00121
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcome
Molecular Weight244.31
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor3
H-bond Donor3
No. of Rotatable Bond Count5
XLogP0.32
PSA78.43
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Novel_Structural_Mechanism_of_Glutathione_as_a_Potential_Peptide_Inhibitor_to_the_Main_Protease_Mpro_CoviD-19_Treatment_Molecular_Docking_and_SAR_Study/12153021/5
DOI https://doi.org/10.26434/chemrxiv.12153021.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 15 of 184   [TOP]
Inhibitor IDSARSCOV2-0132
Inhibitor Nameepirubicin
FormulaC27H29NO11
SMILESCOC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O
Inhibitor Structure
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PubChem ID 41867
Drug Bank ID DB00445
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight543.53
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor12
H-bond Donor6
No. of Rotatable Bond Count5
XLogP0.54
PSA206.0
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7128649/
DOI 10.1016/j.jgg.2020.02.001
Curator NameAnkita
Curatorsanjeevani123marcha@gmail.com


Record - 16 of 184   [TOP]
Inhibitor IDSARSCOV2-0133
Inhibitor Nameepoprostenol
FormulaC20H32O5
SMILES[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O
Inhibitor Structure
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PubChem ID 5282411
Drug Bank ID DB01240
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID1HHQ_A
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight352.47
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count10
XLogP2.42
PSA86.99
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7128649/
DOI 10.1016/j.jgg.2020.02.001
Curator NameAnkita
Curatorsanjeevani123marcha@gmail.com


Record - 17 of 184   [TOP]
Inhibitor IDSARSCOV2-0157
Inhibitor NameGlutathione (GSH)
FormulaC10H17N3O6S
SMILESC(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Inhibitor Structure
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PubChem ID 124886
Drug Bank ID DB00143
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeimprove immunity systemand block the main proteases
Molecular Weight307.32
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor7
H-bond Donor6
No. of Rotatable Bond Count9
XLogP-4.8
PSA158.8
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Novel_Structural_Mechanism_of_Glutathione_as_a_Potential_Peptide_Inhibitor_to_the_Main_Protease_Mpro_CoviD-19_Treatment_Molecular_Docking_and_SAR_Study/12153021/6
DOI https://doi.org/10.26434/chemrxiv.12153021.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 18 of 184   [TOP]
Inhibitor IDSARSCOV2-0222
Inhibitor NamePantothenic acid (vitamin B5)
FormulaC9H17NO5
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
Inhibitor Structure
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PubChem ID 6613
Drug Bank ID DB01783
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight219.24
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count6
XLogP-1.3
PSA106.8
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Novel_Structural_Mechanism_of_Glutathione_as_a_Potential_Peptide_Inhibitor_to_the_Main_Protease_Mpro_CoviD-19_Treatment_Molecular_Docking_and_SAR_Study/12153021/3
DOI https://doi.org/10.26434/chemrxiv.12153021.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 19 of 184   [TOP]
Inhibitor IDSARSCOV2-0291
Inhibitor NameThiamine (vitamin B1)
FormulaC12H17N4OS
SMILESCC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
Inhibitor Structure
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PubChem ID 6042
Drug Bank ID DB00152
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight265.35
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count4
XLogP-3.1
PSA75.91
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Novel_Structural_Mechanism_of_Glutathione_as_a_Potential_Peptide_Inhibitor_to_the_Main_Protease_Mpro_CoviD-19_Treatment_Molecular_Docking_and_SAR_Study/12153021/2
DOI https://doi.org/10.26434/chemrxiv.12153021.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 20 of 184   [TOP]
Inhibitor IDSARSCOV2-0303
Inhibitor NameValrubicin
FormulaC34H36F3NO13
SMILES[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)COC(=O)CCCC)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
Inhibitor Structure
DOWNLOAD:
PubChem ID 454216
Drug Bank ID DB00385
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight723.65
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor12
H-bond Donor5
No. of Rotatable Bond Count12
XLogP4.49
PSA215.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7128649/
DOI 10.1016/j.jgg.2020.02.001
Curator NameAnkita
Curatorsanjeevani123marcha@gmail.com


Record - 21 of 184   [TOP]
Inhibitor IDSARSCOV2-0321
Inhibitor Name?_tocopherol (vitamin E)
FormulaC29H50O2
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C
Inhibitor Structure
DOWNLOAD:
PubChem ID 14985
Drug Bank ID DB00163
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomeinhibitory effect on main protease (Mpro)
Molecular Weight430.72
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bond Count12
XLogP10.5
PSA29.46
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Novel_Structural_Mechanism_of_Glutathione_as_a_Potential_Peptide_Inhibitor_to_the_Main_Protease_Mpro_CoviD-19_Treatment_Molecular_Docking_and_SAR_Study/12153021/1
DOI https://doi.org/10.26434/chemrxiv.12153021.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 22 of 184   [TOP]
Inhibitor IDSARSCOV2-0061
Inhibitor Namebictegravir
FormulaC21H18F3N3O5
SMILESC1CC2CC1N3C(O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 90311989
Drug Bank ID DB11799
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcomebinding affinity to viral protease
Molecular Weight449.39
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count3
XLogP1.36
PSA99.18
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.28.922922v2
DOI https://doi.org/10.1101/2020.01.28.922922
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 23 of 184   [TOP]
Inhibitor IDSARSCOV2-0218
Inhibitor Nameoseltamivir
FormulaC16H28N2O4
SMILESCCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC
Inhibitor Structure
DOWNLOAD:
PubChem ID 65028
Drug Bank ID DB00198
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcomelowest binding energies
Molecular Weight312.41
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count8
XLogP1.16
PSA90.65
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1752802?src=recsys
DOI https://doi.org/10.1080/07391102.2020.1752802
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 24 of 184   [TOP]
Inhibitor IDSARSCOV2-0241
Inhibitor NamePrulifloxacin
FormulaC21H20FN3O6S
SMILESCC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)CC5=C(OC(=O)O5)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 65947
Drug Bank ID DB11892
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcomebinding affinity to viral protease
Molecular Weight461.46
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)
H-bond Acceptor8
H-bond Donor1
No. of Rotatable Bond Count4
XLogP2.12
PSA99.62
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.28.922922v2
DOI https://doi.org/10.1101/2020.01.28.922922
Curator NameNishi
Curatorayushu567@gmail.com


Record - 25 of 184   [TOP]
Inhibitor IDSARSCOV2-0282
Inhibitor NameTegobuvir
FormulaC25H14F7N5
SMILESC1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 23649154
Drug Bank ID DB11852
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcomebinding affinity to viral protease
Molecular Weight517.41
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)
H-bond Acceptor4
H-bond Donor0
No. of Rotatable Bond Count6
XLogP6.90
PSA56.49
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.28.922922v2
DOI https://doi.org/10.1101/2020.01.28.922922
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 26 of 184   [TOP]
Inhibitor IDSARSCOV2-0302
Inhibitor NameValganciclovir
FormulaC14H22N6O5
SMILESCC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 135413535
Drug Bank ID DB01610
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeinhibit viral replication
Molecular Weight354.37
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)
H-bond Acceptor9
H-bond Donor4
No. of Rotatable Bond Count9
XLogP-0.6
PSA167.0
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_to_Identify_Therapeutics_Against_COVID_19_with_SARS-Cov-2_Spike_Glycoprotein_and_Main_Protease_as_Targets_An_in_Silico_Study/12090408/8
DOI https://doi.org/10.26434/chemrxiv.12090408.v8
Curator NameNishi
Curatorshukla.ankita39@gmail.com


Record - 27 of 184   [TOP]
Inhibitor IDSARSCOV2-0049
Inhibitor NameAsunaprevir
FormulaC35H46ClN5O9S
SMILESCOC1=CN=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)C2=C1C=CC(Cl)=C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 16076883
Drug Bank ID DB11586
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target IDYP_009725301.1
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight748.29
IC50 (in uM)
EC50 (in uM)
Kd(in nM)581.77
H-bond Acceptor9
H-bond Donor3
No. of Rotatable Bond Count13
XLogP3.37
PSA182.3
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929547
Curator NameAyush
Curatornishisharmacool14@gmail.com


Record - 28 of 184   [TOP]
Inhibitor IDSARSCOV2-0050
Inhibitor NameAtazanavir
FormulaC38H52N6O7
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 148192
Drug Bank ID DB01072 (APRD00804)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target IDYP_009725301.1
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight704.87
IC50 (in uM)
EC50 (in uM)
Kd(in nM)94.94
H-bond Acceptor7
H-bond Donor5
No. of Rotatable Bond Count18
XLogP4.54
PSA171.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929547
Curator NameAyush
Curatornishisharmacool14@gmail.com


Record - 29 of 184   [TOP]
Inhibitor IDSARSCOV2-0294
Inhibitor Nametideglusib
FormulaC19H14N2O2S
SMILESC1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43
Inhibitor Structure
DOWNLOAD:
PubChem ID 11313622
Drug Bank ID DB12129
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight334.39
IC50 (in uM)1.55
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count3
XLogP4.72
PSA40.62
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI  10.2174/187152609787847659
Curator Namesanjeevani
Curatorayushu567@gmail.com


Record - 30 of 184   [TOP]
Inhibitor IDSARSCOV2-0081
Inhibitor Namecarmofur
FormulaC11H16FN3O3
SMILESCCCCCCNC(=O)N1C=C(F)C(=O)NC1=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 2577
Drug Bank ID DB09010
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID NP_034600
Host Target
Host Target Id
GO CodeIDA
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight257.27
IC50 (in uM)1.82
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count5
XLogP1.44
PSA78.51
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI  10.2174/187152609787847659
Curator NameAyush
Curatorayushu567@gmail.com


Record - 31 of 184   [TOP]
Inhibitor IDSARSCOV2-0275
Inhibitor Nameshikonin
FormulaC16H16O5
SMILESCC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 479503
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight288.30
IC50 (in uM)15.75
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count3
XLogP3.01
PSA94.83
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI  10.2174/187152609787847659
Curator Namesanjeevani
Curatorayushu567@gmail.com


Record - 32 of 184   [TOP]
Inhibitor IDSARSCOV2-0281
Inhibitor NameTDZD-8
FormulaC10H10N2O2S
SMILESCN1C(=O)N(C(=O)S1)CC2=CC=CC=C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 4124851
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight222.26
IC50 (in uM)2.15
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count2
XLogP2.08
PSA40.62
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI  10.2174/187152609787847659
Curator Namesanjeevani
Curatorayushu567@gmail.com


Record - 33 of 184   [TOP]
Inhibitor IDSARSCOV2-0246
Inhibitor NamePX-12
FormulaC7H12N2S2
SMILESCCC(C)SSC1=NC=CN1
Inhibitor Structure
DOWNLOAD:
PubChem ID 219104
Drug Bank ID DB05448
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight188.31
IC50 (in uM)21.39
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor1
No. of Rotatable Bond Count4
XLogP2.77
PSA28.68
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI  10.2174/187152609787847659
Curator Namesanjeevani
Curatorayushu567@gmail.com


Record - 34 of 184   [TOP]
Inhibitor IDSARSCOV2-0122
Inhibitor Namedisulfiram
FormulaC10H20N2S4
SMILESCCN(CC)C(=S)SSC(=S)N(CC)CC
Inhibitor Structure
DOWNLOAD:
PubChem ID 3117
Drug Bank ID DB00822
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight296.52
IC50 (in uM)9.35
EC50 (in uM)
Kd(in nM)
H-bond Acceptor0
H-bond Donor0
No. of Rotatable Bond Count7
XLogP4.16
PSA6.48
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.nature.com/articles/s41586-020-2223-y_reference.pdf
DOI 
Curator NameNishi
Curatorayushu567@gmail.com


Record - 35 of 184   [TOP]
Inhibitor IDSARSCOV2-0004
Inhibitor Name3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
FormulaC21H21N3O4S
SMILESCC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 135412361
Drug Bank ID DB07275
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight411.48
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count4
XLogP2.53
PSA99.07
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 36 of 184   [TOP]
Inhibitor IDSARSCOV2-0005
Inhibitor Name3-chloropyridine
FormulaC5H4ClN
SMILESC1=CC(=CN=C1)Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 12287
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight113.54
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count0
XLogP1.36
PSA12.89
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127602/
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 37 of 184   [TOP]
Inhibitor IDSARSCOV2-0007
Inhibitor Name3-phenyllactic acid
FormulaC9H10O3
SMILESO[C@@H](CC1=CC=CC=C1)C(O)=O
Inhibitor Structure
DOWNLOAD:
PubChem ID CID:3848
Drug Bank ID DB02494 (EXPT01733)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeNo side effects
Molecular Weight166.18
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count3
XLogP1.18
PSA57.53
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Traditional
Reference(s)https://chemrxiv.org/articles/IN_Silico_Approach_of_Some_Selected_Honey_Constituents_as_SARS-CoV-2_Main_Protease_COVID-19_Inhibitors/12115359/2
DOI https://doi.org/10.26434/chemrxiv.12115359.v2
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 38 of 184   [TOP]
Inhibitor IDSARSCOV2-0008
Inhibitor Name6,6'-Bieckol
FormulaC36H22O18
SMILESC1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 137388
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight742.55
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor12
No. of Rotatable Bond Count4
XLogP5.03
PSA298.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 39 of 184   [TOP]
Inhibitor IDSARSCOV2-0019
Inhibitor Name8,8'-Bieckol
FormulaC36H22O18
SMILESC1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C(=C4O)C5=C(C6=C(C=C5O)OC7=C(O6)C(=C(C=C7O)O)OC8=CC(=CC(=C8)O)O)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 3008867
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight742.55
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor12
No. of Rotatable Bond Count4
XLogP5.03
PSA298.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 40 of 184   [TOP]
Inhibitor IDSARSCOV2-0028
Inhibitor NameAeruginosin 98B
FormulaC29H46N6O9S
SMILESCCC(C)C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 444346
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight654.78
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor11
H-bond Donor7
No. of Rotatable Bond Count15
XLogP-0.2
PSA246.9
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 41 of 184   [TOP]
Inhibitor IDSARSCOV2-0029
Inhibitor NameAfimoxifene
FormulaC26H29NO2
SMILESCC\C(=C(/C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 449459
Drug Bank ID DB04468 (EXPT02425)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight387.52
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bond Count8
XLogP5.69
PSA32.70
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Models_Identify_Several_FDA_Approved_or_Experimental_Drugs_as_Putative_Agents_Against_SARS-CoV-2/12153594/1
DOI https://doi.org/10.26434/chemrxiv.12153594.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 42 of 184   [TOP]
Inhibitor IDSARSCOV2-0030
Inhibitor NameAliskiren
FormulaC30H53N3O6
SMILESCOCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 5493444
Drug Bank ID DB09026 (DB01258)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeinhibit both virus replicationand damage
Molecular Weight551.77
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count19
XLogP3.12
PSA146.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Identification_of_Potential_Inhibitors_of_SARS-CoV-2_Main_Protease_via_a_Rapid_In-Silico_Drug_Repurposing_Approach/12085083/1
DOI https://doi.org/10.26434/chemrxiv.12085083.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 43 of 184   [TOP]
Inhibitor IDSARSCOV2-0037
Inhibitor NameAmprenavir
FormulaC25H35N3O6S
SMILESCC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
Inhibitor Structure
DOWNLOAD:
PubChem ID 65016
Drug Bank ID DB00701
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeearly-lead compounds
Molecular Weight505.63
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count11
XLogP2.43
PSA131.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 44 of 184   [TOP]
Inhibitor IDSARSCOV2-0040
Inhibitor Nameanisotine
FormulaC20H19N3O3
SMILESCNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
Inhibitor Structure
DOWNLOAD:
PubChem ID 442884
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight349.39
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count4
XLogP3.03
PSA71.00
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Treatment_of_COVID-19_patients______Justicia_adhatoda_leaves_extract_is_a_strong_remedy_for_COVID-19_Case_report_analysis_and_docking_based_study/12038604/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 45 of 184   [TOP]
Inhibitor IDSARSCOV2-0041
Inhibitor NameApigenin-7-O-neohesperidoside
FormulaC27H30O14
SMILESO=C1(C5(=C(OC(=C1)C2(=CC=C(O)C=C2))C=C(OC3(OC(C(O)C(C3O)O)COC4(OC(C(O)C(C4O)O)C)))C=C5O))
Inhibitor Structure
DOWNLOAD:
PubChem ID 5282150
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight578.52
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor14
H-bond Donor8
No. of Rotatable Bond Count6
XLogP-0.2
PSA225.0
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 46 of 184   [TOP]
Inhibitor IDSARSCOV2-0042
Inhibitor NameApixaban
FormulaC25H25N5O4
SMILESCOC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
Inhibitor Structure
DOWNLOAD:
PubChem ID 10182969
Drug Bank ID DB06605
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeearly-lead compounds
Molecular Weight459.51
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count5
XLogP1.83
PSA110.7
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 47 of 184   [TOP]
Inhibitor IDSARSCOV2-0045
Inhibitor NameArtemether
FormulaC16H26O5
SMILES[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@H](OC)[C@@H]2C)O4
Inhibitor Structure
DOWNLOAD:
PubChem ID 68911
Drug Bank ID DB06697
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight298.38
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor0
No. of Rotatable Bond Count1
XLogP3.48
PSA46.15
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 48 of 184   [TOP]
Inhibitor IDSARSCOV2-0051
Inhibitor NameAVLQSGFR(octapeptide)
FormulaC39H64N12O11
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor16
H-bond Donor14
No. of Rotatable Bond Count25
XLogP-6.5
PSA386.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New Inhibitor
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7111004/
DOI 
Curator NameAnkita
Curatornishisharmacool14@gmail.com


Record - 49 of 184   [TOP]
Inhibitor IDSARSCOV2-0055
Inhibitor NameBeclabuvir
FormulaC36H45N5O5S
SMILESCOC1=CC=C2C3=C(C4CCCCC4)C4=CC=C(C=C4N3C[C@]3(C[C@H]3C2=C1)C(=O)N1[C@H]2CC[C@@H]1CN(C)C2)C(=O)NS(=O)(=O)N(C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 49773361
Drug Bank ID DB12225
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight659.85
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor1
No. of Rotatable Bond Count4
XLogP2.64
PSA104.1
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 50 of 184   [TOP]
Inhibitor IDSARSCOV2-0059
Inhibitor NameBeta Selinene
FormulaC15H24
SMILESCC(=C)C1CCC2(CCCC(=C)C2C1)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 442393
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight204.36
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor0
H-bond Donor0
No. of Rotatable Bond Count1
XLogP4.58
PSA0.00
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 51 of 184   [TOP]
Inhibitor IDSARSCOV2-0060
Inhibitor NameBetrixaban
FormulaC23H22ClN5O3
SMILESCOC1=CC=C(NC(=O)C2=CC=C(C=C2)C(=N)N(C)C)C(=C1)C(=O)NC1=CC=C(Cl)C=N1
Inhibitor Structure
DOWNLOAD:
PubChem ID 10275777
Drug Bank ID DB12364 (DB06601)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeearly-lead compounds
Molecular Weight451.91
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count6
XLogP3.44
PSA107.4
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 52 of 184   [TOP]
Inhibitor IDSARSCOV2-0062
Inhibitor NameBilobalide
FormulaC15H18O8
SMILESCC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 73581
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight326.30
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count1
XLogP-0.5
PSA119.3
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 53 of 184   [TOP]
Inhibitor IDSARSCOV2-0067
Inhibitor NameBMS 195614
FormulaC29H24N2O3
SMILESCC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 445091
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight448.52
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count4
XLogP5.56
PSA79.29
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 54 of 184   [TOP]
Inhibitor IDSARSCOV2-0069
Inhibitor NameBortezomib
FormulaC19H25BN4O4
SMILESCC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 387447
Drug Bank ID DB00188 (APRD00828, DB07475)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomehigher affinity
Molecular Weight384.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count9
XLogP1.53
PSA124.4
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Repurposed
Reference(s)https://chemrxiv.org/articles/Theoretical_Evaluation_of_Bortezomib_and_Other_Boron-Containing_Compounds_as_Inhibitors_of_SARS-CoV-2_Main_Protease/12047346/1
DOI https://doi.org/10.26434/chemrxiv.12047346.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 55 of 184   [TOP]
Inhibitor IDSARSCOV2-0070
Inhibitor NameBrecanavir
FormulaC33H41N3O10S2
SMILESCC1=NC(=CS1)COC2=CC=C(C=C2)CC(C(CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O)NC(=O)OC5COC6C5CCO6
Inhibitor Structure
DOWNLOAD:
PubChem ID 5743186
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight703.82
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor2
No. of Rotatable Bond Count14
XLogP3.70
PSA154.9
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Screening_of_Clinically_Approved_and_Investigation_Drugs_as_Potential_Inhibitors_of_COVID-19_Main_Protease_A_Virtual_Drug_Repurposing_Study/12032712/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 56 of 184   [TOP]
Inhibitor IDSARSCOV2-0071
Inhibitor NameBrilacidin
FormulaC40H50F6N14O6
SMILESNC(=N)NCCCCC(=O)NC1=CC(=CC(NC(=O)C2=CC(=NC=N2)C(=O)NC2=C(O[C@@H]3CCNC3)C(NC(=O)CCCCNC(N)=N)=CC(=C2)C(F)(F)F)=C1O[C@@H]1CCNC1)C(F)(F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 25023695
Drug Bank ID DB12997
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight936.92
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor16
H-bond Donor12
No. of Rotatable Bond Count22
XLogP0.69
PSA308.5
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In_silico_Drug_Repurposing_for_COVID-19_Targeting_SARS-CoV-2_Proteins_through_Docking_and_Quantum_Mechanical_Scoring/12110199/1
DOI https://doi.org/10.26434/chemrxiv.12110199.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 57 of 184   [TOP]
Inhibitor IDSARSCOV2-0072
Inhibitor NameBromocriptine
FormulaC32H40BrN5O5
SMILES[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 31101
Drug Bank ID DB01200
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight654.61
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count5
XLogP3.89
PSA118.2
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 58 of 184   [TOP]
Inhibitor IDSARSCOV2-0073
Inhibitor NameBudipine
FormulaC21H27N
SMILESCC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 68778
Drug Bank ID DB13502
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight293.45
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count3
XLogP4.95
PSA3.24
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Models_Identify_Several_FDA_Approved_or_Experimental_Drugs_as_Putative_Agents_Against_SARS-CoV-2/12153594/1
DOI https://doi.org/10.26434/chemrxiv.12153594.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 59 of 184   [TOP]
Inhibitor IDSARSCOV2-0074
Inhibitor NameCaffeic acid
FormulaC9H8O4
SMILESC1=CC(=C(C=C1C=CC(=O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID CID:689043
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeNo side effects
Molecular Weight180.16
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor3
No. of Rotatable Bond Count2
XLogP1.53
PSA77.76
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Traditional
Reference(s)https://chemrxiv.org/articles/IN_Silico_Approach_of_Some_Selected_Honey_Constituents_as_SARS-CoV-2_Main_Protease_COVID-19_Inhibitors/12115359/2
DOI https://doi.org/10.26434/chemrxiv.12115359.v2
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 60 of 184   [TOP]
Inhibitor IDSARSCOV2-0075
Inhibitor NameCaffeic acid phenylethylester (CAPE)
FormulaC17H16O4
SMILESC1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID CID:5281787
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeNo side effects
Molecular Weight284.31
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count6
XLogP3.92
PSA66.76
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Traditional
Reference(s)https://chemrxiv.org/articles/IN_Silico_Approach_of_Some_Selected_Honey_Constituents_as_SARS-CoV-2_Main_Protease_COVID-19_Inhibitors/12115359/2
DOI https://doi.org/10.26434/chemrxiv.12115359.v2
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 61 of 184   [TOP]
Inhibitor IDSARSCOV2-0078
Inhibitor Namecannabisin A
FormulaC34H30N2O8
SMILESC1=CC(=CC=C1CCNC(=O)C2=C(C(=C3C=C(C(=CC3=C2)O)O)C4=CC(=C(C=C4)O)O)C(=O)NCCC5=CC=C(C=C5)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 15086398
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeexhibit large binding free energy to SARS-CoV-2 Mpro
Molecular Weight594.62
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor8
No. of Rotatable Bond Count9
XLogP4.96
PSA179.5
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Determination_of_Potential_Inhibitors_of_SARS-CoV-2_Main_Protease/12111297/1
DOI https://doi.org/10.26434/chemrxiv.12111297.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 62 of 184   [TOP]
Inhibitor IDSARSCOV2-0079
Inhibitor NameCarfilzomib
FormulaC40H57N5O7
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Inhibitor Structure
DOWNLOAD:
PubChem ID 11556711
Drug Bank ID DB08889
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID6LU7_A
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight719.92
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count20
XLogP4.20
PSA158.4
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Fast_Identification_of_Possible_Drug_Treatment_of_Coronavirus_Disease_-19_COVID-19_Through_Computational_Drug_Repurposing_Study/11875446/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 63 of 184   [TOP]
Inhibitor IDSARSCOV2-0080
Inhibitor Namecarlinoside
FormulaC26H28O15
SMILESC1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 442584
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight580.50
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor15
H-bond Donor11
No. of Rotatable Bond Count4
XLogP-2.4
PSA267.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 64 of 184   [TOP]
Inhibitor IDSARSCOV2-0083
Inhibitor NameCeftolozane
FormulaC23H30N12O8S2
SMILESCN1C(N)=C(NC(=O)NCCN)C=[N+]1CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C1=NSC(N)=N1)C2=O)C([O-])=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 53234134
Drug Bank ID DB09050
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight666.69
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor14
H-bond Donor7
No. of Rotatable Bond Count12
XLogP-8.0
PSA302.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 65 of 184   [TOP]
Inhibitor IDSARSCOV2-0086
Inhibitor NameChrysin
FormulaC15H10O4
SMILESC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID CID:5281607
Drug Bank ID DB15581
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeNo side effects
Molecular Weight254.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count1
XLogP3.01
PSA66.76
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Traditional
Reference(s)https://chemrxiv.org/articles/IN_Silico_Approach_of_Some_Selected_Honey_Constituents_as_SARS-CoV-2_Main_Protease_COVID-19_Inhibitors/12115359/2
DOI https://doi.org/10.26434/chemrxiv.12115359.v2
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 66 of 184   [TOP]
Inhibitor IDSARSCOV2-0088
Inhibitor NameCiluprevir
FormulaC40H50N6O8S
SMILESCC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 9853710
Drug Bank ID DB05868
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight774.93
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor4
No. of Rotatable Bond Count10
XLogP5.40
PSA181.3
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 67 of 184   [TOP]
Inhibitor IDSARSCOV2-0091
Inhibitor Namecipargamin
FormulaC19H14Cl2FN3O
SMILESC[C@H]1CC2=C(NC3=CC(Cl)=C(F)C=C23)[C@@]2(N1)C(=O)NC1=CC=C(Cl)C=C21
Inhibitor Structure
DOWNLOAD:
PubChem ID 44469321
Drug Bank ID DB12306
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight390.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor3
No. of Rotatable Bond Count0
XLogP4.17
PSA56.92
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 68 of 184   [TOP]
Inhibitor IDSARSCOV2-0092
Inhibitor Nameciprofloxacin
FormulaC17H18FN3O3
SMILESOC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 2764
Drug Bank ID DB00537
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight331.35
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count3
XLogP-0.8
PSA72.88
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 69 of 184   [TOP]
Inhibitor IDSARSCOV2-0093
Inhibitor NameCitral
FormulaC10H16O
SMILESCC(=CCCC(=CC=O)C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 638011
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight152.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count4
XLogP2.66
PSA17.07
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 70 of 184   [TOP]
Inhibitor IDSARSCOV2-0094
Inhibitor Nameclindamycin
FormulaC18H33ClN2O5S
SMILESCCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
Inhibitor Structure
DOWNLOAD:
PubChem ID 446598
Drug Bank ID DB01190
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight424.98
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count7
XLogP1.04
PSA102.2
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 71 of 184   [TOP]
Inhibitor IDSARSCOV2-0095
Inhibitor NameClotrimazol
FormulaC22H17ClN2
SMILESClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 2812
Drug Bank ID DB00257
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight344.84
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count4
XLogP5.84
PSA17.82
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 72 of 184   [TOP]
Inhibitor IDSARSCOV2-0096
Inhibitor NameCobicistat (GS-9350) (PDB - 6LU7)
FormulaC40H53N7O5S2
SMILESCC(C)C1=NC(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1
Inhibitor Structure
DOWNLOAD:
PubChem ID 25151504
Drug Bank ID DB09065
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
Molecular Weight776.03
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bond Count20
XLogP4.99
PSA138.0
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_an_FDA_Approved_Drugs_Database_on_Two_COVID-19_Coronavirus_Proteins/11847381/1
DOI https://doi.org/10.26434/chemrxiv.11847381.v1
Curator Name
Curatorshukla.ankita39@gmail.com


Record - 73 of 184   [TOP]
Inhibitor IDSARSCOV2-0097
Inhibitor NameCompound 1 (5-chloropyridin-3-yl 5-(4-chlorophenyl)-2-furoate)
FormulaC16H9Cl2NO3
SMILESC1=CC(=CC=C1C2=CC=C(O2)C(=O)OC3=CC(=CN=C3)Cl)Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 16203797
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight334.15
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count4
XLogP4.25
PSA52.33
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127602/
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 74 of 184   [TOP]
Inhibitor IDSARSCOV2-0098
Inhibitor NameCompound 2 (5-chloropyridin-3-yl 5-(4-nitrophenyl)-2-furoate)
FormulaC16H9ClN2O5
SMILESC1=CC(=CC=C1C2=CC=C(O2)C(=O)OC3=CC(=CN=C3)Cl)[N+](=O)[O-]
Inhibitor Structure
DOWNLOAD:
PubChem ID 16204418
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight344.71
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor0
No. of Rotatable Bond Count5
XLogP3.59
PSA95.47
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127602/
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 75 of 184   [TOP]
Inhibitor IDSARSCOV2-0099
Inhibitor NameCompound 3 (5-chloropyridin-3-yl 5-(4-chloro-2-nitrophenyl)-2-furoate)
FormulaC16H8Cl2N2O5
SMILESC1=CC(=C(C=C1Cl)[N+](=O)[O-])C2=CC=C(O2)C(=O)OC3=CC(=CN=C3)Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 16204323
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight379.15
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor0
No. of Rotatable Bond Count5
XLogP4.19
PSA95.47
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127602/
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 76 of 184   [TOP]
Inhibitor IDSARSCOV2-0100
Inhibitor NameCompound 4 (5-chloropyridin-3-yl 5-(2-nitrophenyl)-2-furoate)
FormulaC16H9ClN2O5
SMILESC1=CC=C(C(=C1)C2=CC=C(O2)C(=O)OC3=CC(=CN=C3)Cl)[N+](=O)[O-]
Inhibitor Structure
DOWNLOAD:
PubChem ID 16204417
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight344.71
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor0
No. of Rotatable Bond Count5
XLogP3.59
PSA95.47
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127602/
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 77 of 184   [TOP]
Inhibitor IDSARSCOV2-0101
Inhibitor NameCompound 5 (5-chloropyridin-3-yl 5-(3-nitrophenyl)-2-furoate)
FormulaC16H9ClN2O5
SMILESC1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C(=O)OC3=CC(=CN=C3)Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 16203799
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight344.71
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor0
No. of Rotatable Bond Count5
XLogP3.59
PSA95.47
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7127602/
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 78 of 184   [TOP]
Inhibitor IDSARSCOV2-0102
Inhibitor Namecoumarin
FormulaC9H6O2
SMILESO=C1OC2=CC=CC=C2C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 323
Drug Bank ID DB04665
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight146.15
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count0
XLogP1.78
PSA26.30
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1751298
DOI 
Curator NamePriyanka
Curatorsanjeevani123marcha@gmail.com


Record - 79 of 184   [TOP]
Inhibitor IDSARSCOV2-0103
Inhibitor NameCR665
FormulaC36H49N9O4
SMILESCCCC[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](N)CC1=CC=CC=C1)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC1=CC=NC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 25030387
Drug Bank ID DB05155
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight671.85
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor9
H-bond Donor8
No. of Rotatable Bond Count20
XLogP1.12
PSA217.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In_silico_Drug_Repurposing_for_COVID-19_Targeting_SARS-CoV-2_Proteins_through_Docking_and_Quantum_Mechanical_Scoring/12110199/1
DOI https://doi.org/10.26434/chemrxiv.12110199.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 80 of 184   [TOP]
Inhibitor IDSARSCOV2-0109
Inhibitor NameDammarenolic acid
FormulaC30H50O3
SMILESCC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 22215841
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight458.73
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count8
XLogP7.01
PSA57.53
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.biorxiv.org/content/10.1101/2020.03.31.017657v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 81 of 184   [TOP]
Inhibitor IDSARSCOV2-0113
Inhibitor Namedasabuvir
FormulaC26H27N3O5S
SMILESCOC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 56640146
Drug Bank ID DB09183
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomehigh affinity to Mpro
Molecular Weight493.58
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count5
XLogP3.42
PSA104.8
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Supercomputer-aided_Drug_Repositioning_at_Scale_Virtual_Screening_for_SARS-CoV-2_Protease_Inhibitor/12101457/1
DOI https://doi.org/10.26434/chemrxiv.12101457.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 82 of 184   [TOP]
Inhibitor IDSARSCOV2-0114
Inhibitor Namedelanzomib
FormulaC21H28BN3O5
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C1=CC=CC(=N1)C1=CC=CC=C1)[C@@H](C)O)B(O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 24800541
Drug Bank ID DB11956
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeinhibit virus replication
Molecular Weight413.28
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor5
No. of Rotatable Bond Count9
XLogP2.57
PSA131.7
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Repurposed
Reference(s)https://chemrxiv.org/articles/Theoretical_Evaluation_of_Bortezomib_and_Other_Boron-Containing_Compounds_as_Inhibitors_of_SARS-CoV-2_Main_Protease/12047346
DOI http://doi.org/10.26434/chemrxiv.12047346.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 83 of 184   [TOP]
Inhibitor IDSARSCOV2-0117
Inhibitor NameDieckol
FormulaC36H22O18
SMILESO1(C7(=C(OC2(=C1C(O)=CC(=C2)OC6(=C(O)C=C(OC5(=C4(OC3(=C(C=C(O)C=C3O)OC4=C(O)C=C5O))))C=C6O)))C(O)=CC(=C7OC8(=CC(O)=CC(=C8)O))O))
Inhibitor Structure
DOWNLOAD:
PubChem ID 3008868
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight742.55
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor11
H-bond Donor11
No. of Rotatable Bond Count6
XLogP5.19
PSA287.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 84 of 184   [TOP]
Inhibitor IDSARSCOV2-0121
Inhibitor Namedipyridamole
FormulaC24H40N8O4
SMILESC1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
Inhibitor Structure
DOWNLOAD:
PubChem ID 3108
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight504.64
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor4
No. of Rotatable Bond Count12
XLogP1.81
PSA145.4
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Reveals_the_Potential_of_Aliskiren_Dipyridamole_Mopidamol_Rosuvastatin_Rolitetracycline_and_Metamizole_to_Inhibit_COVID-19_Virus_Main_Protease/12061302/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 85 of 184   [TOP]
Inhibitor IDSARSCOV2-0124
Inhibitor Namedoravirine
FormulaC17H11ClF3N5O3
SMILESCN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 58460047
Drug Bank ID DB12301
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomehigh affinity to Mpro
Molecular Weight425.75
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count5
XLogP2.23
PSA98.03
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Supercomputer-aided_Drug_Repositioning_at_Scale_Virtual_Screening_for_SARS-CoV-2_Protease_Inhibitor/12101457/1
DOI https://doi.org/10.26434/chemrxiv.12101457.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 86 of 184   [TOP]
Inhibitor IDSARSCOV2-0125
Inhibitor NameDronedarone
FormulaC31H44N2O5S
SMILESCCCCN(CCCC)CCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 208898
Drug Bank ID DB04855
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeinhibitor of the Main protease
Molecular Weight556.76
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count17
XLogP5.18
PSA88.85
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Identification_of_Potential_Inhibitors_of_SARS-CoV-2_Main_Protease_via_a_Rapid_In-Silico_Drug_Repurposing_Approach/12085083/1
DOI https://doi.org/10.26434/chemrxiv.12085083.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 87 of 184   [TOP]
Inhibitor IDSARSCOV2-0134
Inhibitor NameEravacycline
FormulaC27H31FN4O8
SMILES[H][C@@]12CC3=C(F)C=C(NC(=O)CN4CCCC4)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 54726192
Drug Bank ID DB12329
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID6LU7_A
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight558.56
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor6
No. of Rotatable Bond Count5
XLogP-3.4
PSA193.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Fast_Identification_of_Possible_Drug_Treatment_of_Coronavirus_Disease_-19_COVID-19_Through_Computational_Drug_Repurposing_Study/11875446/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 88 of 184   [TOP]
Inhibitor IDSARSCOV2-0139
Inhibitor NameEtoposide
FormulaC29H32O13
SMILES[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@H]2O[C@@H]1O[C@]2([H])CO[C@@H](C)O[C@@]2([H])[C@H](O)[C@H]1O
Inhibitor Structure
DOWNLOAD:
PubChem ID 36462
Drug Bank ID DB00773
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight588.56
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor3
No. of Rotatable Bond Count5
XLogP1.16
PSA160.8
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 89 of 184   [TOP]
Inhibitor IDSARSCOV2-0144
Inhibitor NameFexofenadine
FormulaC32H39NO4
SMILESCC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 3348
Drug Bank ID DB00950
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight501.67
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count10
XLogP2.94
PSA81.00
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Identification_of_FDA_Approved_Drugs_Targeting_COVID-19_Virus_by_Structure-Based_Drug_Repositioning/12003930/2
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 90 of 184   [TOP]
Inhibitor IDSARSCOV2-0145
Inhibitor Nameflavone
FormulaC15H10O2
SMILESO=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 10680
Drug Bank ID DB07776 (DB11139)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight222.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count1
XLogP2.97
PSA26.30
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1751298
DOI 
Curator NamePriyanka
Curatorsanjeevani123marcha@gmail.com


Record - 91 of 184   [TOP]
Inhibitor IDSARSCOV2-0148
Inhibitor NameForscolin
FormulaC22H36O7
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count3
XLogP0.56
PSA116.4
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 92 of 184   [TOP]
Inhibitor IDSARSCOV2-0149
Inhibitor NameForsythoside E
FormulaC20H30O12
SMILESCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 69634125
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeanti-viral effect & also anti-inflammatory and immunity mechanisms
Molecular Weight462.45
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor8
No. of Rotatable Bond Count7
XLogP-1.6
PSA198.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Theoretical_Study_of_the_anti-NCP_Molecular_Mechanism_of_Traditional_Chinese_Medicine_Lianhua-Qingwen_Formula_LQF_/12016236/1
DOI https://doi.org/10.26434/chemrxiv.12016236.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 93 of 184   [TOP]
Inhibitor IDSARSCOV2-0150
Inhibitor Namefosamprenavir
FormulaC25H36N3O9PS
SMILESCC(C)CN(C[C@@H](OP(O)(O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 131536
Drug Bank ID DB01319
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomehigh affinity to Mpro
Molecular Weight585.61
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count13
XLogP1.92
PSA177.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Supercomputer-aided_Drug_Repositioning_at_Scale_Virtual_Screening_for_SARS-CoV-2_Protease_Inhibitor/12101457/1
DOI https://doi.org/10.26434/chemrxiv.12101457.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 94 of 184   [TOP]
Inhibitor IDSARSCOV2-0151
Inhibitor NameFramycetin
FormulaC23H46N6O13
SMILESNC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
Inhibitor Structure
DOWNLOAD:
PubChem ID 8378
Drug Bank ID DB00452
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome inhibit the infection and viralreplication
Molecular Weight614.65
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor19
H-bond Donor13
No. of Rotatable Bond Count9
XLogP-8.4
PSA353.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_to_Identify_Therapeutics_Against_COVID_19_with_SARS-Cov-2_Spike_Glycoprotein_and_Main_Protease_as_Targets_An_in_Silico_Study/12090408/1
DOI https://doi.org/10.26434/chemrxiv.12090408.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 95 of 184   [TOP]
Inhibitor IDSARSCOV2-0152
Inhibitor NameGalangin
FormulaC15H10O5
SMILESC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID CID:5281616
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeNo side effects
Molecular Weight270.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count1
XLogP2.76
PSA86.99
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Traditional
Reference(s)https://chemrxiv.org/articles/IN_Silico_Approach_of_Some_Selected_Honey_Constituents_as_SARS-CoV-2_Main_Protease_COVID-19_Inhibitors/12115359/2
DOI https://doi.org/10.26434/chemrxiv.12115359.v2
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 96 of 184   [TOP]
Inhibitor IDSARSCOV2-0155
Inhibitor NameGinkgolide A
FormulaC20H24O9
SMILESC[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O
Inhibitor Structure
DOWNLOAD:
PubChem ID 9909368
Drug Bank ID DB06743
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight408.40
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count1
XLogP0.34
PSA128.5
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 97 of 184   [TOP]
Inhibitor IDSARSCOV2-0156
Inhibitor NameGlecaprevir
FormulaC38H46F4N6O9S
SMILESCC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 66828839
Drug Bank ID DB13879
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeearly-lead compounds
Molecular Weight838.87
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor3
No. of Rotatable Bond Count6
XLogP3.95
PSA195.2
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 98 of 184   [TOP]
Inhibitor IDSARSCOV2-0158
Inhibitor NameGR 127935 hydrochloride hydrate
FormulaC29H32ClN5O3
SMILESCC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C.Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 11497466
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight534.06
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bond Count6
XLogP5.41
PSA83.73
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 99 of 184   [TOP]
Inhibitor IDSARSCOV2-0159
Inhibitor NameGR127935hydrochloridehydrate
FormulaC29H31N5O3
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeinteracting with substrate binding pocket of Mpro with higher binding energy
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bond Count6
XLogP5.41
PSA83.73
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI https://doi.org/10.26434/chemrxiv.12030345.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 100 of 184   [TOP]
Inhibitor IDSARSCOV2-0162
Inhibitor NameGSK1210151A (I-BET151)
FormulaC23H21N5O3
SMILESCC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)C(C)C5=CC=CC=N5)OC
Inhibitor Structure
DOWNLOAD:
PubChem ID 52912189
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight415.45
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count3
XLogP2.69
PSA93.38
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 101 of 184   [TOP]
Inhibitor IDSARSCOV2-0163
Inhibitor NameHeptafuhalol A
FormulaC42H30O24
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor18
H-bond Donor18
No. of Rotatable Bond Count12
XLogP5.51
PSA419.5
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 102 of 184   [TOP]
Inhibitor IDSARSCOV2-0167
Inhibitor Namehydroxyethylamine analog (Compound 16)
FormulaC21H27FN2O3
SMILESCC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(O)CNC1=CC=C(F)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 625903
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomebinds to the domain I & II, and domain II-III linker of 3CLproprotein
Molecular Weight374.46
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor3
No. of Rotatable Bond Count9
XLogP3.73
PSA70.59
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Discovery_of_New_Hydroxyethylamine_Analogs_Against_3CLpro_Protein_Target_of_SARS-CoV-2_Molecular_Docking_Molecular_Dynamics_Simulation_and_Structure-Activity_Relationship_Studies/12083004/1
DOI https://doi.org/10.26434/chemrxiv.12083004.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 103 of 184   [TOP]
Inhibitor IDSARSCOV2-0168
Inhibitor NameHydroxypentafuhalol A
FormulaC30H22O18
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor14
H-bond Donor14
No. of Rotatable Bond Count8
XLogP3.72
PSA320.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 104 of 184   [TOP]
Inhibitor IDSARSCOV2-0169
Inhibitor NameHyperoside
FormulaC21H20O12
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 5281643
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeanti-viral effect & also anti-inflammatory and immunity mechanisms
Molecular Weight464.38
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor8
No. of Rotatable Bond Count4
XLogP-0.1
PSA206.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Theoretical_Study_of_the_anti-NCP_Molecular_Mechanism_of_Traditional_Chinese_Medicine_Lianhua-Qingwen_Formula_LQF_/12016236/1
DOI https://doi.org/10.26434/chemrxiv.12016236.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 105 of 184   [TOP]
Inhibitor IDSARSCOV2-0171
Inhibitor NameIdarubicin
FormulaC26H27NO9
SMILESCC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 42890
Drug Bank ID DB01177 (APRD00126)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight497.50
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor5
No. of Rotatable Bond Count3
XLogP1.52
PSA176.6
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 106 of 184   [TOP]
Inhibitor IDSARSCOV2-0174
Inhibitor NameIpamorelin
FormulaC38H49N9O5
SMILESCC(C)(N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC1=CC=C2C=CC=CC2=C1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(N)=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 9831659
Drug Bank ID DB12370
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight711.87
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor8
No. of Rotatable Bond Count19
XLogP0.64
PSA240.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Models_Identify_Several_FDA_Approved_or_Experimental_Drugs_as_Putative_Agents_Against_SARS-CoV-2/12153594/1
DOI https://doi.org/10.26434/chemrxiv.12153594.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 107 of 184   [TOP]
Inhibitor IDSARSCOV2-0176
Inhibitor NameIsavuconazonium
FormulaC35H35F2N8O5S
SMILES[H]C(C)(OC(=O)N(C)C1=C(COC(=O)CNC)C=CC=N1)[N+]1=CN(C[C@](O)(C2=C(F)C=CC(F)=C2)[C@@]([H])(C)C2=NC(=CS2)C2=CC=C(C=C2)C#N)N=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 6918606
Drug Bank ID DB06636
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential binders of SARS-CoV-2 mainprotease
Molecular Weight717.77
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor9
H-bond Donor2
No. of Rotatable Bond Count15
XLogP0.52
PSA159.3
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Identification_of_Potential_Inhibitors_of_SARS-CoV-2_Main_Protease_via_a_Rapid_In-Silico_Drug_Repurposing_Approach/12085083/1
DOI https://doi.org/10.26434/chemrxiv.12085083.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 108 of 184   [TOP]
Inhibitor IDSARSCOV2-0177
Inhibitor Nameisoacteoside
FormulaC29H36O15
SMILESC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 6476333
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeexhibit large binding free energy to SARS-CoV-2 Mpro
Molecular Weight624.59
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor14
H-bond Donor9
No. of Rotatable Bond Count11
XLogP0.82
PSA245.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Determination_of_Potential_Inhibitors_of_SARS-CoV-2_Main_Protease/12111297/1
DOI https://doi.org/10.26434/chemrxiv.12111297.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 109 of 184   [TOP]
Inhibitor IDSARSCOV2-0178
Inhibitor Nameixazomib
FormulaC14H19BCl2N2O4
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B(O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 25183872
Drug Bank ID DB09570
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomehigher affinity
Molecular Weight361.03
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor4
No. of Rotatable Bond Count7
XLogP2.57
PSA98.66
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Repurposed
Reference(s)https://chemrxiv.org/articles/Theoretical_Evaluation_of_Bortezomib_and_Other_Boron-Containing_Compounds_as_Inhibitors_of_SARS-CoV-2_Main_Protease/12047346/1
DOI https://doi.org/10.26434/chemrxiv.12047346.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 110 of 184   [TOP]
Inhibitor IDSARSCOV2-0179
Inhibitor NameJPC-3210
FormulaC21H26F4N2O
SMILESCC(C)(C)NCC1=C(O)C(=CC(=C1)C(C)(C)C)C1=CN=C(C(F)=C1)C(F)(F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 90122671
Drug Bank ID DB15609
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight398.45
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count6
XLogP4.51
PSA45.15
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 111 of 184   [TOP]
Inhibitor IDSARSCOV2-0180
Inhibitor NameKaempferol 3-O-glucuronide
FormulaC21H18O12
SMILESC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 5318759
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight462.36
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor7
No. of Rotatable Bond Count4
XLogP0.48
PSA203.4
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Battle_Against_Coronavirus_Repurposing_Old_Friends_Food_Borne_Polyphenols_for_New_Enemy_COVID-19_/12108546/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 112 of 184   [TOP]
Inhibitor IDSARSCOV2-0181
Inhibitor NameKZ7088
FormulaC30H37FN4O7
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count15
XLogP2.77
PSA156.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)derivative of AG7088
Reference(s)https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7111004/
DOI 
Curator NameAnkita
Curatornishisharmacool14@gmail.com


Record - 113 of 184   [TOP]
Inhibitor IDSARSCOV2-0184
Inhibitor NameLasinavir
FormulaC35H53N3O9
SMILESCC(C)C(C(=O)NCCOC)NC(=O)C(CC1=C(C(=C(C=C1)OC)OC)OC)CC(C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 464372
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight659.82
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count20
XLogP3.68
PSA153.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Screening_of_Clinically_Approved_and_Investigation_Drugs_as_Potential_Inhibitors_of_COVID-19_Main_Protease_A_Virtual_Drug_Repurposing_Study/12032712/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 114 of 184   [TOP]
Inhibitor IDSARSCOV2-0185
Inhibitor NameLedipasvir
FormulaC49H54F2N8O6
SMILESCOC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1C1=NC(=CN1)C1=CC=C2C3=CC=C(C=C3C(F)(F)C2=C1)C1=CC=C2NC(=NC2=C1)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
Inhibitor Structure
DOWNLOAD:
PubChem ID 67505836
Drug Bank ID DB09027
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcomeminimal side effects
Molecular Weight889.02
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count12
XLogP7.18
PSA174.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Prediction_of_the_2019-nCoV_3C-like_Protease_3CLpro_Structure_Virtual_Screening_Reveals_Velpatasvir_Ledipasvir_and_Other_Drug_Repurposing_Candidates/11831103/3
DOI https://doi.org/10.26434/chemrxiv.11831103.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 115 of 184   [TOP]
Inhibitor IDSARSCOV2-0190
Inhibitor NameLorecivivint
FormulaC29H24FN7O
SMILESCC(C)CC(=O)NC1=CN=CC(=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=C(N4)C=NC=C5C6=CC(=CC=C6)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 135565709
Drug Bank ID DB14883
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeearly-lead compounds
Molecular Weight505.56
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count6
XLogP4.66
PSA112.2
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 116 of 184   [TOP]
Inhibitor IDSARSCOV2-0191
Inhibitor NameLP 12 hydrochloride hydrate
FormulaC32H40ClN3O
SMILESC1CC(C2=CC=CC=C2C1)NC(=O)CCCCCN3CCN(CC3)C4=CC=CC=C4C5=CC=CC=C5.Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 56972187
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight518.14
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bond Count9
XLogP6.60
PSA35.58
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Silico_Guided_Drug_Repurposing_to_Combat_SARS-CoV-2_by_Targeting_Mpro_the_Key_Virus_Specific_Protease/12030345/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 117 of 184   [TOP]
Inhibitor IDSARSCOV2-0192
Inhibitor NameLumichrome
FormulaC12H10N4O2
SMILESCC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3
Inhibitor Structure
DOWNLOAD:
PubChem ID CID:5326566
Drug Bank ID DB04345 (EXPT02065)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeNo side effects
Molecular Weight242.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count0
XLogP2.73
PSA83.98
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Traditional
Reference(s)https://chemrxiv.org/articles/IN_Silico_Approach_of_Some_Selected_Honey_Constituents_as_SARS-CoV-2_Main_Protease_COVID-19_Inhibitors/12115359/2
DOI https://doi.org/10.26434/chemrxiv.12115359.v2
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 118 of 184   [TOP]
Inhibitor IDSARSCOV2-0194
Inhibitor NameLuteolin-7-rutinoside
FormulaC27H30O15
SMILESO=C1(C5(=C(OC(=C1)C2(=CC(O)=C(O)C=C2))C=C(OC3(OC(C(O)C(C3O)O)COC4(OC(C(O)C(C4O)O)C)))C=C5O))
Inhibitor Structure
DOWNLOAD:
PubChem ID 44258082
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight594.52
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor15
H-bond Donor9
No. of Rotatable Bond Count6
XLogP-0.5
PSA245.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 119 of 184   [TOP]
Inhibitor IDSARSCOV2-0199
Inhibitor NameMenthol
FormulaC10H20O
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O
Inhibitor Structure
DOWNLOAD:
PubChem ID 1254
Drug Bank ID DB00825 (APRD01604)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight156.27
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor1
No. of Rotatable Bond Count1
XLogP2.66
PSA20.23
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 120 of 184   [TOP]
Inhibitor IDSARSCOV2-0200
Inhibitor NameMitomycin
FormulaC15H18N4O5
SMILES[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 5746
Drug Bank ID DB00305
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight334.33
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bond Count4
XLogP-1.0
PSA146.8
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 121 of 184   [TOP]
Inhibitor IDSARSCOV2-0202
Inhibitor NameMontelukast
FormulaC35H36ClNO3S
SMILESOC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 5281040
Drug Bank ID DB00471
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight586.19
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count12
XLogP8.49
PSA70.42
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Identification_of_FDA_Approved_Drugs_Targeting_COVID-19_Virus_by_Structure-Based_Drug_Repositioning/12003930/2
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 122 of 184   [TOP]
Inhibitor IDSARSCOV2-0203
Inhibitor Namemopidamol
FormulaC19H31N7O4
SMILESC1CCN(CC1)C2=NC(=NC3=CN=C(N=C32)N(CCO)CCO)N(CCO)CCO
Inhibitor Structure
DOWNLOAD:
PubChem ID 26172
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight421.50
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor11
H-bond Donor4
No. of Rotatable Bond Count11
XLogP0.25
PSA142.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Reveals_the_Potential_of_Aliskiren_Dipyridamole_Mopidamol_Rosuvastatin_Rolitetracycline_and_Metamizole_to_Inhibit_COVID-19_Virus_Main_Protease/12061302/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 123 of 184   [TOP]
Inhibitor IDSARSCOV2-0204
Inhibitor NameMpro (PDB ID: 6LU7) M0043
FormulaC25H19FN2O3
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomemain protease inhibitors
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor2
No. of Rotatable Bond Count6
XLogP3.76
PSA67.43
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)new ligand
Reference(s)https://chemrxiv.org/articles/On_the_Generation_of_Novel_Ligands_for_SARS-CoV-2_Protease_and_ACE2_Receptor_via_Constrained_Graph_Variational_Autoencoders/12011157/3
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 124 of 184   [TOP]
Inhibitor IDSARSCOV2-0205
Inhibitor NameMpro (PDB ID: 6LU7) M0074
FormulaC21H19N5
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomemain protease inhibitors
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count4
XLogP4.58
PSA61.34
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)new ligand
Reference(s)https://chemrxiv.org/articles/On_the_Generation_of_Novel_Ligands_for_SARS-CoV-2_Protease_and_ACE2_Receptor_via_Constrained_Graph_Variational_Autoencoders/12011157/3
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 125 of 184   [TOP]
Inhibitor IDSARSCOV2-0206
Inhibitor NameN-(4-CHLOROPHENYL)-2-((4-(3-PHENYLISOXAZOL-5-YL)PYRIMIDIN-2-YL)THIO)ACETAMIDE
FormulaC21H15ClN4O2S
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count6
XLogP4.91
PSA80.91
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://www.biorxiv.org/content/10.1101/2020.03.03.972133v1.full
DOI https://doi.org/10.1101/2020.03.03.972133
Curator NameAnkita
Curatordc5121998@gmail.com


Record - 126 of 184   [TOP]
Inhibitor IDSARSCOV2-0208
Inhibitor NameN-acetyl cysteine
FormulaC5H9NO3S
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeinhibit main protease
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor3
No. of Rotatable Bond Count3
XLogP-0.7
PSA66.40
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Studies_of_N-Acetyl_Cysteine_Zinc_Acetyl_Cysteine_and_Niclosamide_on_SARS_Cov_2_Protease_and_Its_Comparison_with_Hydroxychloroquine/12161493/1
DOI https://doi.org/10.26434/chemrxiv.12161493.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 127 of 184   [TOP]
Inhibitor IDSARSCOV2-0212
Inhibitor NameNavitoclax
FormulaC47H55ClF3N5O6S3
SMILES[H][C@@](CCN1CCOCC1)(CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=C(CCC(C)(C)C2)C2=CC=C(Cl)C=C2)CC1)S(=O)(=O)C(F)(F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 24978538
Drug Bank ID DB12340 (DB05764)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight974.61
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor2
No. of Rotatable Bond Count16
XLogP7.93
PSA128.3
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Models_Identify_Several_FDA_Approved_or_Experimental_Drugs_as_Putative_Agents_Against_SARS-CoV-2/12153594/1
DOI https://doi.org/10.26434/chemrxiv.12153594.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 128 of 184   [TOP]
Inhibitor IDSARSCOV2-0213
Inhibitor Namenelfinavir
FormulaC32H45N3O4S
SMILESCC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 64143
Drug Bank ID DB00220
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin vitro
Outcome
Molecular Weight567.79
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count10
XLogP4.72
PSA101.9
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://pubmed.ncbi.nlm.nih.gov/32235575/
DOI 
Curator NameNishi
Curatorayushu567@gmail.com


Record - 129 of 184   [TOP]
Inhibitor IDSARSCOV2-0214
Inhibitor NameNigellidine
FormulaC18H18N2O2
SMILESCC1=CC(=O)C2=C(N3CCCCN3C2=C1)C4=CC=C(C=C4)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 136828302
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight294.35
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count1
XLogP1.41
PSA43.78
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Identification_of_Compounds_from_Nigella_Sativa_as_New_Potential_Inhibitors_of_2019_Novel_Coronasvirus_Covid-19_Molecular_Docking_Study_/12055716/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 130 of 184   [TOP]
Inhibitor IDSARSCOV2-0215
Inhibitor NameNikkomycin Z
FormulaC20H25N5O10
SMILESC[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O)[C@H](O)C1=CC=C(O)C=N1
Inhibitor Structure
DOWNLOAD:
PubChem ID 456557
Drug Bank ID DB12939
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight495.45
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor8
No. of Rotatable Bond Count8
XLogP-5.6
PSA244.8
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 131 of 184   [TOP]
Inhibitor IDSARSCOV2-0217
Inhibitor NameNoscapine
FormulaC22H23NO7
SMILESCN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Inhibitor Structure
DOWNLOAD:
PubChem ID 275196
Drug Bank ID DB06174
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight413.43
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor0
No. of Rotatable Bond Count4
XLogP2.58
PSA75.69
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_Study_of_Novel_COVID-19_Protease_with_Low_Risk_Terpenoides_Compounds_of_Plants/11935722/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 132 of 184   [TOP]
Inhibitor IDSARSCOV2-0220
Inhibitor NameOxyacanthine
FormulaC37H40N2O6
SMILESCN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
Inhibitor Structure
DOWNLOAD:
PubChem ID 442333
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight608.74
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor1
No. of Rotatable Bond Count3
XLogP5.79
PSA72.86
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/MOLECULAR_DOCKING_STUDY_TO_IDENTIFY_POTENTIAL_INHIBITOR_OF_COVID-19_MAIN_PROTEASE_ENZYME_AN_IN-SILICO_APPROACH/12170904/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 133 of 184   [TOP]
Inhibitor IDSARSCOV2-0221
Inhibitor NameOxytetracycline
FormulaC22H24N2O9
SMILESC[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 54675779
Drug Bank ID DB00595
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight460.44
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor7
No. of Rotatable Bond Count2
XLogP-4.8
PSA201.8
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 134 of 184   [TOP]
Inhibitor IDSARSCOV2-0224
Inhibitor NamePemirolast
FormulaC10H8N6O
SMILESCC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3
Inhibitor Structure
DOWNLOAD:
PubChem ID 57697
Drug Bank ID DB00885 (APRD00394)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight228.22
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count1
XLogP1.46
PSA87.13
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Treatment_of_COVID-19_patients______Justicia_adhatoda_leaves_extract_is_a_strong_remedy_for_COVID-19_Case_report_analysis_and_docking_based_study/12038604/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 135 of 184   [TOP]
Inhibitor IDSARSCOV2-0226
Inhibitor NamePentagastrin
FormulaC37H49N7O9S
SMILESCSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 9853654
Drug Bank ID DB00183 (APRD01172)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight767.90
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor8
No. of Rotatable Bond Count22
XLogP1.05
PSA250.9
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Computational_Models_Identify_Several_FDA_Approved_or_Experimental_Drugs_as_Putative_Agents_Against_SARS-CoV-2/12153594/1
DOI https://doi.org/10.26434/chemrxiv.12153594.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 136 of 184   [TOP]
Inhibitor IDSARSCOV2-0227
Inhibitor NamePentaphlorethol A
FormulaC30H22O15
SMILESO(C3(=C(O)C=C(OC2(=C(OC1(=C(O)C=C(O)C=C1O))C=C(O)C=C2O))C=C3O))C5(=C(OC4(=CC(O)=CC(=C4)O))C(O)=CC(=C5)O)
Inhibitor Structure
DOWNLOAD:
PubChem ID 21775416
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight622.49
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor11
H-bond Donor11
No. of Rotatable Bond Count8
XLogP4.64
PSA259.4
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 137 of 184   [TOP]
Inhibitor IDSARSCOV2-0228
Inhibitor NamePentaphlorethol B
FormulaC30H22O15
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor11
H-bond Donor11
No. of Rotatable Bond Count8
XLogP4.64
PSA259.4
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 138 of 184   [TOP]
Inhibitor IDSARSCOV2-0230
Inhibitor NamePetrichloral
FormulaC13H16Cl12O8
SMILESC(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 6519
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome inhibit the infection and viralreplication
Molecular Weight725.66
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count16
XLogP4.68
PSA117.8
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_to_Identify_Therapeutics_Against_COVID_19_with_SARS-Cov-2_Spike_Glycoprotein_and_Main_Protease_as_Targets_An_in_Silico_Study/12090408/1
DOI https://doi.org/10.26434/chemrxiv.12090408.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 139 of 184   [TOP]
Inhibitor IDSARSCOV2-0232
Inhibitor NamePhlorethopentafuhalol A
FormulaC36H26O20
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor15
H-bond Donor15
No. of Rotatable Bond Count10
XLogP4.92
PSA349.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 140 of 184   [TOP]
Inhibitor IDSARSCOV2-0233
Inhibitor NamePhlorethopentafuhalol B
FormulaC36H26O20
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor15
H-bond Donor15
No. of Rotatable Bond Count10
XLogP4.92
PSA349.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 141 of 184   [TOP]
Inhibitor IDSARSCOV2-0237
Inhibitor NamePimelautide
FormulaC29H52N6O9
SMILESCCCCCCCCCCCC(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(C(=O)N)NC(=O)CN)C(=O)O)C(=O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 70697634
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight628.77
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor8
No. of Rotatable Bond Count26
XLogP-2.3
PSA260.1
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Screening_of_Clinically_Approved_and_Investigation_Drugs_as_Potential_Inhibitors_of_COVID-19_Main_Protease_A_Virtual_Drug_Repurposing_Study/12032712/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 142 of 184   [TOP]
Inhibitor IDSARSCOV2-0238
Inhibitor NamePirbuterol
FormulaC12H20N2O3
SMILESCC(C)(C)NCC(O)C1=NC(CO)=C(O)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 4845
Drug Bank ID DB01291
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight240.30
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count5
XLogP-0.6
PSA85.61
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Identification_of_FDA_Approved_Drugs_Targeting_COVID-19_Virus_by_Structure-Based_Drug_Repositioning/12003930/2
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 143 of 184   [TOP]
Inhibitor IDSARSCOV2-0240
Inhibitor NameProtocatechuic acid 4-Oglucoside
FormulaC12H14O10
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor10
H-bond Donor6
No. of Rotatable Bond Count4
XLogP-0.5
PSA166.1
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Battle_Against_Coronavirus_Repurposing_Old_Friends_Food_Borne_Polyphenols_for_New_Enemy_COVID-19_/12108546/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 144 of 184   [TOP]
Inhibitor IDSARSCOV2-0242
Inhibitor NamePseudopentafuhalol C
FormulaC30H22O17
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor13
H-bond Donor13
No. of Rotatable Bond Count8
XLogP4.03
PSA299.9
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 145 of 184   [TOP]
Inhibitor IDSARSCOV2-0243
Inhibitor NamePseudotheonamide C
FormulaC36H45N9O8
SMILESO=C1(N=C(N)N5(C1(O)C(NC(=O)C4(N(C(=O)C(NC=O)(C(=O)C=CC(N)CC2(=CC=C(O)C=C2))CNC(=O)C(N)CC3(=CC=CC=C3))CCC4))CCC5))
Inhibitor Structure
DOWNLOAD:
PubChem ID 100964480
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight731.81
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor13
H-bond Donor8
No. of Rotatable Bond Count14
XLogP-1.4
PSA275.8
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 146 of 184   [TOP]
Inhibitor IDSARSCOV2-0244
Inhibitor NamePseudotheonamide D
FormulaC29H36N6O6
SMILESO=C(N1(C(C(=O)N)CCC1))C(NC=O)(C(=O)C=CC(N)CC2(=CC=C(O)C=C2))CNC(=O)C(N)CC3(=CC=CC=C3)
Inhibitor Structure
DOWNLOAD:
PubChem ID 100964481
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight564.64
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor6
No. of Rotatable Bond Count13
XLogP-0.4
PSA210.9
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 147 of 184   [TOP]
Inhibitor IDSARSCOV2-0248
Inhibitor Namequercetin 3-o-sophoroside
FormulaC27H30O17
SMILESC1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 5282166
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome
Molecular Weight626.52
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor17
H-bond Donor11
No. of Rotatable Bond Count7
XLogP-1.9
PSA285.7
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Virtual_Screening_of_Curcumin_and_Its_Analogs_Against_the_Spike_Surface_Glycoprotein_of_SARS-CoV-2_and_SARS-CoV/12142383/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 148 of 184   [TOP]
Inhibitor IDSARSCOV2-0250
Inhibitor NameQuinine
FormulaC20H24N2O2
SMILES[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
Inhibitor Structure
DOWNLOAD:
PubChem ID 3034034
Drug Bank ID DB00468
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight324.42
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count4
XLogP2.51
PSA45.59
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Comparative_Docking_Analysis_of_Rational_Drugs_Against_COVID-19_Main_Protease/12136002
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 149 of 184   [TOP]
Inhibitor IDSARSCOV2-0255
Inhibitor NameResinoside B
FormulaC31H34O13
SMILESO=C3(C(OC1(OC(C(O)C(C1O)O)COC(=O)C2(=CCC(C(O)(C)C)CC2)))=C(OC4(=C3C(O)=CC(=C4)O))C5(=CC=C(O)C=C5))
Inhibitor Structure
DOWNLOAD:
PubChem ID 101618995
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight614.60
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor12
H-bond Donor7
No. of Rotatable Bond Count8
XLogP2.42
PSA212.6
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.preprints.org/manuscript/202003.0372/v1
DOI 
Curator NamePriyanka
Curatorkanikatuteja@gmail.com


Record - 150 of 184   [TOP]
Inhibitor IDSARSCOV2-0256
Inhibitor Namerhamnetin
FormulaC16H12O7
SMILESCOC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Inhibitor Structure
DOWNLOAD:
PubChem ID 5281691
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeearly-lead compounds
Molecular Weight316.27
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count2
XLogP2.30
PSA116.4
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Repurposing
Reference(s)https://chemrxiv.org/articles/Inhibitors_for_Novel_Coronavirus_Protease_Identified_by_Virtual_Screening_of_687_Million_Compounds/11923239/1
DOI https://doi.org/10.26434/chemrxiv.12142383.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com