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Record - 1 of 25   [TOP]
Inhibitor IDSARSCOV2-0201
Inhibitor NameMLN-4760/ORE-1001
FormulaC19H23Cl2N3O4
SMILESCC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O
Inhibitor Structure
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PubChem ID 448281
Drug Bank ID DB12271
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDASK38652.1
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdBBF98467.1
GO CodeISS
Cell line
In-vivo Testin silico
Outcomeneither block nor increase the binding ofSARS-CoV-2 spike RBD to human ACE2
Molecular Weight428.31
IC50 (in uM)0.44 nM
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count10
XLogP-1.2
PSA104.4
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/The_Effect_of_ACE2_Inhibitor_MLN-4760_on_the_Interaction_of_SARS-CoV-2_Spike_Protein_with_Human_ACE2_A_Molecular_Dynamics_Study/12159945/1
DOI https://doi.org/10.26434/chemrxiv.12159945.v1
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 2 of 25   [TOP]
Inhibitor IDSARSCOV2-0087
Inhibitor NameCidofovir
FormulaC8H14N3O6P
SMILESNC1=NC(=O)N(C[C@@H](CO)OCP(O)(O)=O)C=C1
Inhibitor Structure
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PubChem ID 60613
Drug Bank ID DB00369
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdQ9BYF1.2
GO Code
Cell line
In-vivo Testin silico
Outcome inhibit the infection and viralreplication
Molecular Weight279.19
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count6
XLogP-2.3
PSA145.6
Bio Availabilitytrue
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 - 3 of 25   [TOP]
Inhibitor IDSARSCOV2-0106
Inhibitor NameCytarabine
FormulaC9H13N3O5
SMILESNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Inhibitor Structure
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PubChem ID 6253
Drug Bank ID DB00987
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdQ9BYF1.2
GO Code
Cell line
In-vivo Testin silico
Outcome inhibit the infection and viralreplication
Molecular Weight243.22
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count2
XLogP-2.8
PSA128.6
Bio Availabilitytrue
Lead Likenesstrue
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 - 4 of 25   [TOP]
Inhibitor IDSARSCOV2-0146
Inhibitor NameFludarabine
FormulaC10H12FN5O4
SMILESNC1=NC(F)=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
Inhibitor Structure
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PubChem ID 657237
Drug Bank ID DB01073
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdQ9BYF1.2
GO Code
Cell line
In-vivo Testin silico
Outcome inhibit the infection and viralreplication
Molecular Weight285.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count2
XLogP-1.4
PSA139.5
Bio Availabilitytrue
Lead Likenesstrue
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 - 5 of 25   [TOP]
Inhibitor IDSARSCOV2-0164
Inhibitor Namehesperidin
FormulaC28H34O15
SMILESCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
Inhibitor Structure
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PubChem ID 10621
Drug Bank ID DB04703
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host TargetACE-2 receptor (Q9BYF1)
Host Target Id
GO Code
Cell line
In-vivo Testin silico
OutcomeInhibit virus entry into host cell
Molecular Weight610.57
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor15
H-bond Donor8
No. of Rotatable Bond Count7
XLogP-0.3
PSA234.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Evaluation_of_Flavonoids_as_2019-nCoV_Cell_Entry_Inhibitor_Through_Molecular_Docking_and_Pharmacological_Analysis/12071508/1
DOI https://doi.org/10.26434/chemrxiv.12071508.v1
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 6 of 25   [TOP]
Inhibitor IDSARSCOV2-0211
Inhibitor Namenaringin
FormulaC27H32O14
SMILESCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
Inhibitor Structure
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PubChem ID 442428
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdQ9BYF1.2
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
Molecular Weight580.54
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor14
H-bond Donor8
No. of Rotatable Bond Count6
XLogP-0.1
PSA225.0
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)NR
Reference(s)https://chemrxiv.org/articles/Evaluation_of_Flavonoids_as_2019-nCoV_Cell_Entry_Inhibitor_Through_Molecular_Docking_and_Pharmacological_Analysis/12071508/1
DOI https://doi.org/10.26434/chemrxiv.12071508.v1
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 7 of 25   [TOP]
Inhibitor IDSARSCOV2-0252
Inhibitor NameRaltitrexed
FormulaC21H22N4O6S
SMILESCN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Inhibitor Structure
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PubChem ID 135400182
Drug Bank ID DB00293
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host TargetACE-2 receptor (Q9BYF1)
Host Target IdQ9BYF1.2
GO Code
Cell line
In-vivo Testin silico
Outcome inhibit the infection and viralreplication
Molecular Weight458.49
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor9
H-bond Donor4
No. of Rotatable Bond Count9
XLogP1.97
PSA148.4
Bio Availabilitytrue
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 - 8 of 25   [TOP]
Inhibitor IDSARSCOV2-0076
Inhibitor NameCalcitriol
FormulaC27H44O3
SMILESC[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Inhibitor Structure
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PubChem ID 5280453
Drug Bank ID DB00136
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight416.65
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor3
H-bond Donor3
No. of Rotatable Bond Count6
XLogP4.35
PSA60.69
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/9
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 9 of 25   [TOP]
Inhibitor IDSARSCOV2-0118
Inhibitor NameDigitoxigenin-glucoside
FormulaC29H44O9
SMILESCC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)CO)O)O)O
Inhibitor Structure
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PubChem ID 15558776
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight536.66
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor8
H-bond Donor5
No. of Rotatable Bond Count4
XLogP1.30
PSA145.9
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/8
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 10 of 25   [TOP]
Inhibitor IDSARSCOV2-0196
Inhibitor NameMarchantin C
FormulaC28H24O4
SMILESC1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
Inhibitor Structure
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PubChem ID 5319272
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight424.50
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor2
H-bond Donor2
No. of Rotatable Bond Count0
XLogP7.47
PSA58.92
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/4
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 11 of 25   [TOP]
Inhibitor IDSARSCOV2-0197
Inhibitor NameMarchantin H
FormulaC28H24O5
SMILESC1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5
Inhibitor Structure
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PubChem ID 10478411
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight440.50
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor3
H-bond Donor3
No. of Rotatable Bond Count0
XLogP7.16
PSA79.15
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/6
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 12 of 25   [TOP]
Inhibitor IDSARSCOV2-0223
Inhibitor NameParviflorone
FormulaC27H30O6
SMILESCC(C)C1=CC2=CC=C3C(CCCC3(C2=C(C1=O)O)C)(C)COC(=O)C4=CC(=C(C=C4)O)O
Inhibitor Structure
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PubChem ID 10366501
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight450.53
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count5
XLogP4.73
PSA104.0
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/7
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 13 of 25   [TOP]
Inhibitor IDSARSCOV2-0260
Inhibitor NameRiccardin C
FormulaC28H24O4
SMILESC1CC2=C(C=CC(=C2)O)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O
Inhibitor Structure
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PubChem ID 10070992
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight424.50
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor3
H-bond Donor3
No. of Rotatable Bond Count0
XLogP7.31
PSA69.92
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/5
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 14 of 25   [TOP]
Inhibitor IDSARSCOV2-0272
Inhibitor NameSCHEMBL4075827
FormulaC21H12F7N3O4
SMILESC1=CC(=CC=C1C2=CC(=O)OC3=C2C=CC(=C3)CNC4=NN=C(O4)C(C(F)(F)F)(C(F)(F)F)O)F
Inhibitor Structure
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PubChem ID 11855358
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight503.33
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count7
XLogP3.73
PSA97.48
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/1
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 15 of 25   [TOP]
Inhibitor IDSARSCOV2-0274
Inhibitor NameSetileuton
FormulaC22H17F4N3O4
SMILESCCC(C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O
Inhibitor Structure
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PubChem ID 11856170
Drug Bank ID NA
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target IDP0DTC2.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo Testin silico
Outcomepotential inhibitor of RBD of the spike protein
Molecular Weight463.39
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)NA
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count7
XLogP3.65
PSA97.48
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Computational_Approach_Revealed_Potential_Affinity_of_Antiasthmatics_Against_Receptor_Binding_Domain_of_2019n-Cov_Spike_Glycoprotein/12115638/2
DOI https://doi.org/10.26434/chemrxiv.12115638.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 16 of 25   [TOP]
Inhibitor IDSARSCOV2-0046
Inhibitor NameArtemisinin
FormulaC15H22O5
SMILES[H][C@@]1(C)CC[C@@]2([H])[C@@]([H])(C)C(=O)O[C@]3([H])O[C@@]4(C)CC[C@]1([H])[C@@]23OO4
Inhibitor Structure
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PubChem ID 68827
Drug Bank ID DB13132
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock the SProtein RBD of the virus from docking onto hACE3
Molecular Weight282.34
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor0
No. of Rotatable Bond Count0
XLogP3.11
PSA53.99
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In-silico_Studies_of_Antimalarial-agent_Artemisinin_and_Derivatives_Portray_More_Potent_Binding_to_Lys353_and_Lys31-Binding_Hotspots_of_SARS-CoV-2_Spike_Protein_than_Hydroxychloroquine_Potential_Repurposing_of_Artenimol_for_COVID-19_/12098652
DOI https://doi.org/10.26434/chemrxiv.12098652.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 17 of 25   [TOP]
Inhibitor IDSARSCOV2-0047
Inhibitor NameArtenimol (Dihydroartemisinin)
FormulaC15H24O5
SMILES[H][C@@]1(C)CC[C@@]2([H])[C@@]([H])(C)C([H])(O)O[C@]3([H])O[C@@]4(C)CC[C@]1([H])[C@@]23OO4
Inhibitor Structure
DOWNLOAD:
PubChem ID 456410
Drug Bank ID DB11638
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock the SProtein RBD of the virus from docking onto hACE4
Molecular Weight284.35
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count0
XLogP2.84
PSA57.15
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In-silico_Studies_of_Antimalarial-agent_Artemisinin_and_Derivatives_Portray_More_Potent_Binding_to_Lys353_and_Lys31-Binding_Hotspots_of_SARS-CoV-2_Spike_Protein_than_Hydroxychloroquine_Potential_Repurposing_of_Artenimol_for_COVID-19_/12098652
DOI https://doi.org/10.26434/chemrxiv.12098652.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 18 of 25   [TOP]
Inhibitor IDSARSCOV2-0048
Inhibitor NameArtesunate
FormulaC19H28O8
SMILES[H][C@@]12CC[C@@H](C)[C@]3([H])CC[C@@]4(C)OO[C@@]13[C@]([H])(O[C@@H](OC(=O)CCC(O)=O)[C@@H]2C)O4
Inhibitor Structure
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PubChem ID 6917864
Drug Bank ID DB09274
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock the SProtein RBD of the virus from docking onto hACE2
Molecular Weight384.43
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor1
No. of Rotatable Bond Count5
XLogP3.10
PSA100.5
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In-silico_Studies_of_Antimalarial-agent_Artemisinin_and_Derivatives_Portray_More_Potent_Binding_to_Lys353_and_Lys31-Binding_Hotspots_of_SARS-CoV-2_Spike_Protein_than_Hydroxychloroquine_Potential_Repurposing_of_Artenimol_for_COVID-19_/12098652
DOI https://doi.org/10.26434/chemrxiv.12098652.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 19 of 25   [TOP]
Inhibitor IDSARSCOV2-0052
Inhibitor NameAza-Peptide Epoxide
FormulaC32H43N5O9
Inhibitor Structure
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PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeirreversible inhibition of SARS-CoV main peptidase
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor5
No. of Rotatable Bond Count20
XLogP1.31
PSA206.4
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Analysis_of_Whole_Genome_Sequences_and_Homology_Modelling_of_a_3C_Like_Peptidase_and_a_Non-Structural_Protein_of_the_Novel_Coronavirus_COVID-19_Shows_Protein_Ligand_Interaction_with_an_Aza-Peptide_and_a_Noncovalent_Lead_Inhibitor_with_Possi/11846943/7
DOI https://doi.org/10.26434/chemrxiv.11846943.v7
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 20 of 25   [TOP]
Inhibitor IDSARSCOV2-0065
Inhibitor NameBisdemethoxycurcumin
FormulaC19H16O4
Inhibitor Structure
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PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomebest binding affinity
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count6
XLogP4.44
PSA74.60
Bio Availabilitytrue
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 - 21 of 25   [TOP]
Inhibitor IDSARSCOV2-0161
Inhibitor NameGRL0617
FormulaC20H20N2O
SMILESCC1=C(C=C(C=C1)N)C(=O)N[C@H](C)C2=CC=CC3=CC=CC=C32
Inhibitor Structure
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PubChem ID 24941262
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock SARS-CoV replication.
Molecular Weight304.39
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor2
No. of Rotatable Bond Count3
XLogP3.86
PSA55.12
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Analysis_of_Whole_Genome_Sequences_and_Homology_Modelling_of_a_3C_Like_Peptidase_and_a_Non-Structural_Protein_of_the_Novel_Coronavirus_COVID-19_Shows_Protein_Ligand_Interaction_with_an_Aza-Peptide_and_a_Noncovalent_Lead_Inhibitor_with_Possi/11846943/7
DOI https://doi.org/10.26434/chemrxiv.11846943.v7
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 22 of 25   [TOP]
Inhibitor IDSARSCOV2-0193
Inhibitor NameLuteolin
FormulaC15H10O6
SMILESOC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1
Inhibitor Structure
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PubChem ID 5280445
Drug Bank ID DB15584
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome10.6
Molecular Weight286.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor4
No. of Rotatable Bond Count1
XLogP2.40
PSA107.2
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pubmed/19275708
DOI 10.2174/187152609787847659
Curator NameAnkita
Curatornishisharmacool14@gmail.com


Record - 23 of 25   [TOP]
Inhibitor IDSARSCOV2-0253
Inhibitor Nameraspberry ketone
FormulaC10H12O2
SMILESCC(=O)CCC1=CC=C(C=C1)O
Inhibitor Structure
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PubChem ID 21648
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight164.20
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bond Count3
XLogP2.08
PSA37.30
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/In_Search_for_Effective_and_Safe_Drugs_Against_SARS-CoV-2_Part_I_Simulated_Interactions_Between_Selected_Nutraceuticals_ACE2_Enzyme_and_S_Protein_Simple_Peptide_Sequences/12155235/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 24 of 25   [TOP]
Inhibitor IDSARSCOV2-0265
Inhibitor NameSaikosaponin B4
FormulaC43H72O14
SMILESC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Inhibitor Structure
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PubChem ID 21637636
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silicon
Outcomebind favorably to the RDB region of the spikeglycoprotein and inhibit virus entry
Molecular Weight813.04
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor14
H-bond Donor9
No. of Rotatable Bond Count8
XLogP0.61
PSA228.2
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Molecular_Docking_study_of_Receptor_Binding_Domain_of_SARS-CoV-2_Spike_Glycoprotein_with_Saikosaponin_a_Triterpenoid_Natural_Product/12033774/1
DOI https://doi.org/10.26434/chemrxiv.12033774.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 25 of 25   [TOP]
Inhibitor IDSARSCOV2-0273
Inhibitor NameScopadulcic acid B
FormulaC27H34O5
SMILESCC12CCC3(C1)C(CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O
Inhibitor Structure
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PubChem ID 11729855
Drug Bank ID 
ChemSpider ID 
Virus_TargetnCoV-SP
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight438.56
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count4
XLogP5.69
PSA80.67
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