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Record - 1 of 5   [TOP]
Inhibitor IDSARSCOV2-0172
Inhibitor NameIndinavir
FormulaC36H47N5O4
SMILESCC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
Inhibitor Structure
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PubChem ID 5362440
Drug Bank ID DB00224
ChemSpider ID 
Virus_TargetHelicase (accession YP_009725308.1)
Virus Target IDYP_009725308.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight613.80
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)401.78
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count12
XLogP2.81
PSA118.0
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 Namesanjeevani
Curatorsanjeevani123marcha@gmail.com


Record - 2 of 5   [TOP]
Inhibitor IDSARSCOV2-0189
Inhibitor NameLopinavir
FormulaC37H48N4O5
SMILESCC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O
Inhibitor Structure
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PubChem ID 92727
Drug Bank ID DB01601
ChemSpider ID 
Virus_TargetHelicase (accession YP_009725308.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcomebind to the replication complex components of 2019-nCoV
Molecular Weight628.81
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)78.49
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count15
XLogP4.69
PSA120.0
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.929547
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 3 of 5   [TOP]
Inhibitor IDSARSCOV2-0068
Inhibitor NameBoceprevir
FormulaC27H45N5O5
SMILES[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
Inhibitor Structure
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PubChem ID 10324367
Drug Bank ID DB08873 (DB05665)
ChemSpider ID 
Virus_TargetHelicase (accession YP_009725308.1)
Virus Target IDYP_009725308.1
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight519.69
IC50 (in uM)
EC50 (in uM)
Kd(in nM)510.35
H-bond Acceptor5
H-bond Donor4
No. of Rotatable Bond Count10
XLogP1.78
PSA150.7
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 10.1101/2020.01.31.92954710.1101/2020.01.31.929547
Curator NameAyush
Curatornishisharmacool14@gmail.com


Record - 4 of 5   [TOP]
Inhibitor IDSARSCOV2-0112
Inhibitor NameDarunavir
FormulaC27H37N3O7S
SMILES[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1
Inhibitor Structure
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PubChem ID 213039
Drug Bank ID DB01264
ChemSpider ID 
Virus_TargetHelicase (accession YP_009725308.1)
Virus Target IDYP_009725308.1
Host Target
Host Target Id
GO CodeISM
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight547.67
IC50 (in uM)
EC50 (in uM)
Kd(in nM)90.38
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bond Count11
XLogP2.82
PSA140.4
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 Namesanjeevani
Curatorsanjeevani123marcha@gmail.com


Record - 5 of 5   [TOP]
Inhibitor IDSARSCOV2-0284
Inhibitor NameTelaprevir
FormulaC36H53N7O6
SMILES[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1=NC=CN=C1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1
Inhibitor Structure
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PubChem ID 3010818
Drug Bank ID DB05521
ChemSpider ID 
Virus_TargetHelicase (accession YP_009725308.1)
Virus Target IDYP_009725308.1
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight679.86
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor4
No. of Rotatable Bond Count14
XLogP2.58
PSA179.5
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.biorxiv.org/content/10.1101/2020.01.31.929547v1
DOI 
Curator NamePriyanka
Curatornishisharmacool14@gmail.com