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Record - 1 of 30   [TOP]
Inhibitor IDSARSCOV2-0001
Inhibitor Name10-Gingerol
FormulaC21H34O4
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count14
XLogP5.39
PSA66.76
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 2 of 30   [TOP]
Inhibitor IDSARSCOV2-0009
Inhibitor Name6-Gingerol
FormulaC17H26O4
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count10
XLogP3.62
PSA66.76
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 3 of 30   [TOP]
Inhibitor IDSARSCOV2-0020
Inhibitor Name8-Gingerol
FormulaC19H30O4
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count12
XLogP4.51
PSA66.76
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 4 of 30   [TOP]
Inhibitor IDSARSCOV2-0031
Inhibitor NameAlpinia officinarum (Compound - 45)
FormulaC21H24O6
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count10
XLogP3.96
PSA93.06
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 5 of 30   [TOP]
Inhibitor IDSARSCOV2-0032
Inhibitor NameAlpinia officinarum (Compound - 22)
FormulaC19H24O4
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor4
No. of Rotatable Bond Count8
XLogP1.28
PSA80.92
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 6 of 30   [TOP]
Inhibitor IDSARSCOV2-0033
Inhibitor NameAlpinia officinarum (Compound - 36)
FormulaC21H26O5
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor3
No. of Rotatable Bond Count10
XLogP4.88
PSA86.99
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 7 of 30   [TOP]
Inhibitor IDSARSCOV2-0034
Inhibitor NameAlpinia officinarum (Compound -13)
FormulaC20H24O4
Inhibitor Structure
DOWNLOAD:
PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count9
XLogP3.86
PSA66.76
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 8 of 30   [TOP]
Inhibitor IDSARSCOV2-0035
Inhibitor NameAlpinia officinarum (Compound -16)
FormulaC20H22O3
SMILESCOC1=C(O)C=CC(CC\C=C\C(=O)CCC2=CC=CC=C2)=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 611728
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomepotential inhibitors of SARS-CoV-2 PLpro
Molecular Weight310.39
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor1
No. of Rotatable Bond Count8
XLogP5.09
PSA46.53
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)New inhibitor
Reference(s)https://chemrxiv.org/articles/Natural_Product_Compounds_in_Alpinia_officinarum_and_Ginger_are_Potent_SARS-CoV-2_Papain-like_Protease_Inhibitors/12071997/1
DOI https://doi.org/10.26434/chemrxiv.12071997.v1
Curator NameAnkita
Curatorshukla.ankita39@gmail.com


Record - 9 of 30   [TOP]
Inhibitor IDSARSCOV2-0036
Inhibitor NameAmitriptyline
FormulaC20H23N
SMILESCN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
Inhibitor Structure
DOWNLOAD:
PubChem ID 2160
Drug Bank ID DB00321
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight277.41
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count3
XLogP4.81
PSA3.24
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 10 of 30   [TOP]
Inhibitor IDSARSCOV2-0057
Inhibitor NameBenzylpenicillin
FormulaC16H18N2O4S
SMILES[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O
Inhibitor Structure
DOWNLOAD:
PubChem ID 5904
Drug Bank ID DB01053
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight334.39
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count4
XLogP1.08
PSA86.71
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 11 of 30   [TOP]
Inhibitor IDSARSCOV2-0063
Inhibitor NameBiltricide
FormulaC19H24N2O2
SMILESO=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 4891
Drug Bank ID DB01058
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight312.41
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count1
XLogP2.30
PSA40.62
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 12 of 30   [TOP]
Inhibitor IDSARSCOV2-0085
Inhibitor NameChlorothiazide
FormulaC7H6ClN3O4S2
SMILESNS(=O)(=O)C1=C(Cl)C=C2NC=NS(=O)(=O)C2=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 2720
Drug Bank ID DB00880
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight295.71
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count1
XLogP-0.4
PSA118.6
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 13 of 30   [TOP]
Inhibitor IDSARSCOV2-0089
Inhibitor NameCinacalcet
FormulaC22H22F3N
SMILESCC(C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F
Inhibitor Structure
DOWNLOAD:
PubChem ID 156419
Drug Bank ID DB01012
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight357.42
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor1
No. of Rotatable Bond Count7
XLogP6.27
PSA12.03
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 14 of 30   [TOP]
Inhibitor IDSARSCOV2-0116
Inhibitor NameDenibulin
FormulaC18H19N5O3S
SMILESCOC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=C(NC(=O)[C@H](C)N)C=C1)=C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 11661758
Drug Bank ID DB05932
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight385.44
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count6
XLogP2.72
PSA122.1
Bio Availabilitytrue
Lead Likenesstrue
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 - 15 of 30   [TOP]
Inhibitor IDSARSCOV2-0138
Inhibitor NameEthoheptazine
FormulaC16H23NO2
SMILESCCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 6469
Drug Bank ID DB08988
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight261.37
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count4
XLogP2.90
PSA29.54
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 16 of 30   [TOP]
Inhibitor IDSARSCOV2-0147
Inhibitor NameFormoterol
FormulaC19H24N2O4
SMILESCOC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 3083544
Drug Bank ID DB00983
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight344.41
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count8
XLogP1.06
PSA90.82
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 17 of 30   [TOP]
Inhibitor IDSARSCOV2-0173
Inhibitor NameIndisulam
FormulaC14H12ClN3O4S2
SMILESNS(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC2=C1NC=C2Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 216468
Drug Bank ID DB06370
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight385.84
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor3
No. of Rotatable Bond Count3
XLogP1.77
PSA122.1
Bio Availabilitytrue
Lead Likenesstrue
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 - 18 of 30   [TOP]
Inhibitor IDSARSCOV2-0182
Inhibitor NameLabetalol
FormulaC19H24N2O3
SMILESCC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 3869
Drug Bank ID DB00598
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight328.41
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor4
No. of Rotatable Bond Count8
XLogP1.89
PSA95.58
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 19 of 30   [TOP]
Inhibitor IDSARSCOV2-0187
Inhibitor NameLevamisole
FormulaC11H12N2S
SMILESC1CN2C[C@@H](N=C2S1)C1=CC=CC=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 26879
Drug Bank ID DB00848
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight204.29
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count1
XLogP2.36
PSA15.60
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 20 of 30   [TOP]
Inhibitor IDSARSCOV2-0210
Inhibitor NameNaphazoline
FormulaC14H14N2
SMILESC(C1=NCCN1)C1=CC=CC2=CC=CC=C12
Inhibitor Structure
DOWNLOAD:
PubChem ID 4436
Drug Bank ID DB06711
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight210.28
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bond Count2
XLogP2.19
PSA24.39
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 21 of 30   [TOP]
Inhibitor IDSARSCOV2-0229
Inhibitor NamePethidine
FormulaC15H21NO2
SMILESCCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
Inhibitor Structure
DOWNLOAD:
PubChem ID 4058
Drug Bank ID DB00454
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight247.34
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor0
No. of Rotatable Bond Count4
XLogP2.46
PSA29.54
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 22 of 30   [TOP]
Inhibitor IDSARSCOV2-0231
Inhibitor NamePF-610355
FormulaC34H39N3O6S
SMILESCC(C)(CC1=CC=CC(CC(=O)NCC2=CC=CC(=C2)C2=CC=C(O)C=C2)=C1)NC[C@H](O)C1=CC=C(O)C(NS(C)(=O)=O)=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 11505444
Drug Bank ID DB11871
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight617.76
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor6
No. of Rotatable Bond Count12
XLogP3.11
PSA147.9
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 - 23 of 30   [TOP]
Inhibitor IDSARSCOV2-0235
Inhibitor NamePicotamide
FormulaC21H20N4O3
SMILESCOC1=CC=C(C=C1C(=O)NCC1=CC=CN=C1)C(=O)NCC1=CC=CN=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 4814
Drug Bank ID DB13327
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight376.42
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count7
XLogP0.98
PSA93.21
Bio Availabilitytrue
Lead Likenesstrue
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 - 24 of 30   [TOP]
Inhibitor IDSARSCOV2-0236
Inhibitor NamePilaralisib
FormulaC25H25ClN6O4S
SMILESCOC1=CC=C(Cl)C(NC2=C(NS(=O)(=O)C3=CC(NC(=O)C(C)(C)N)=CC=C3)N=C3C=CC=CC3=N2)=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 56599306
Drug Bank ID DB11772
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight541.02
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count7
XLogP3.27
PSA148.3
Bio Availabilitytrue
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 - 25 of 30   [TOP]
Inhibitor IDSARSCOV2-0239
Inhibitor NameProcainamide
FormulaC13H21N3O
SMILESCCN(CC)CCNC(=O)C1=CC=C(N)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 4913
Drug Bank ID DB01035
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight235.33
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count6
XLogP0.95
PSA58.36
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 26 of 30   [TOP]
Inhibitor IDSARSCOV2-0249
Inhibitor NameQuinadoline B
FormulaC25H21N5O3
SMILESC1CC2C(=O)N3C(N2C1)C4(CC5C(=O)NC4C6=NC7=CC=CC=C7C(=O)N56)C8=CC=CC=C83
Inhibitor Structure
DOWNLOAD:
PubChem ID 72547182
Drug Bank ID 
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight439.48
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bond Count0
XLogP1.30
PSA85.32
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://chemrxiv.org/articles/Not_One_But_Five_Virtual_Screening-Driven_Drug_Discovery_of_SARS-CoV2_Enzyme_Inhibitors_Targeting_Viral_Attachment_Replication_and_Post-Translational_Infection_Mechanisms/12170424/1
DOI 
Curator NamePriyanka
Curatorshukla.ankita39@gmail.com


Record - 27 of 30   [TOP]
Inhibitor IDSARSCOV2-0287
Inhibitor NameTerbinafine
FormulaC21H25N
SMILESCC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21
Inhibitor Structure
DOWNLOAD:
PubChem ID 1549008
Drug Bank ID DB00857
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight291.44
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count6
XLogP5.53
PSA3.24
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 28 of 30   [TOP]
Inhibitor IDSARSCOV2-0288
Inhibitor NameTetrahydrozoline
FormulaC13H16N2
SMILESC1CC(C2=CC=CC=C2C1)C3=NCCN3
Inhibitor Structure
DOWNLOAD:
PubChem ID 5419
Drug Bank ID DB06764
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight200.29
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor2
H-bond Donor1
No. of Rotatable Bond Count1
XLogP2.24
PSA24.39
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 29 of 30   [TOP]
Inhibitor IDSARSCOV2-0293
Inhibitor NameTiclopidine
FormulaC14H14ClNS
SMILESC1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl
Inhibitor Structure
DOWNLOAD:
PubChem ID 5472
Drug Bank ID DB00208
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeblock protease and inhibit replication
Molecular Weight263.78
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor1
H-bond Donor0
No. of Rotatable Bond Count2
XLogP4.20
PSA3.24
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Potential_Inhibitors_Against_Papain-like_Protease_of_Novel_Coronavirus_COVID-19_from_FDA_Approved_Drugs/11860011/2
DOI https://doi.org/10.26434/chemrxiv.11860011.v2
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com


Record - 30 of 30   [TOP]
Inhibitor IDSARSCOV2-0297
Inhibitor NameTiracizine
FormulaC21H25N3O3
SMILESCCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1
Inhibitor Structure
DOWNLOAD:
PubChem ID 71264
Drug Bank ID DB13635
ChemSpider ID 
Virus_TargetPLpro
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcomeantiviral activity against SARS-CoV-2
Molecular Weight367.45
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor1
No. of Rotatable Bond Count5
XLogP3.40
PSA61.88
Bio Availabilitytrue
Lead Likenesstrue
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