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Record - 1 of 14   [TOP]
Inhibitor IDSARSCOV2-0254
Inhibitor Nameremdesivir
FormulaC27H35N6O8P
SMILESCCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
Inhibitor Structure
DOWNLOAD:
PubChem ID 121304016
Drug Bank ID DB14761
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDNP_001012452
Host Target
Host Target Id
GO Code
Cell linehuman airway epithelial cell
In-vivo Testin vitro
Outcomeinhibits the viral titer
Molecular Weight602.59
IC50 (in uM)
EC50 (in uM)0.074
Kd(in nM)
H-bond Acceptor9
H-bond Donor4
No. of Rotatable Bond Count14
XLogP2.01
PSA203.5
Bio Availabilityfalse
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://pubmed.ncbi.nlm.nih.gov/29511076/?dopt=Abstract
DOI 10.1128/mBio.00221-18.
Curator NameNishi
Curatorayushu567@gmail.com


Record - 2 of 14   [TOP]
Inhibitor IDSARSCOV2-0141
Inhibitor Namefavipiravir
FormulaC5H4FN3O2
SMILESC1=C(N=C(C(=O)N1)C(=O)N)F
Inhibitor Structure
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PubChem ID 492405
Drug Bank ID DB12466
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell lineVero E6 cells
In-vivo TestIn vitro
Outcome
Molecular Weight157.10
IC50 (in uM)
EC50 (in uM)61.88
Kd(in nM)
H-bond Acceptor3
H-bond Donor2
No. of Rotatable Bond Count1
XLogP-0.7
PSA84.55
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)Drug Repurposed
Reference(s)https://www.nature.com/articles/s41422-020-0282-2
DOI 
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 3 of 14   [TOP]
Inhibitor IDSARSCOV2-0153
Inhibitor NameGanciclovir
FormulaC9H13N5O4
SMILESNC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1
Inhibitor Structure
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PubChem ID 135398740
Drug Bank ID DB01004
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
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 Weight255.23
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)11.91
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count5
XLogP-2.1
PSA134.9
Bio Availabilitytrue
Lead Likenesstrue
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 - 4 of 14   [TOP]
Inhibitor IDSARSCOV2-0188
Inhibitor NameLomibuvir
FormulaC25H35NO4S
SMILESC[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)C1=C(SC(=C1)C#CC(C)(C)C)C(O)=O
Inhibitor Structure
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PubChem ID 24798764
Drug Bank ID DB11954
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo TestIn silico
Outcome
Molecular Weight445.62
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)280.96
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count6
XLogP5.61
PSA77.84
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 NameAnkita
Curatornishisharmacool14@gmail.com


Record - 5 of 14   [TOP]
Inhibitor IDSARSCOV2-0140
Inhibitor NameEtravirine
FormulaC20H15BrN6O
SMILESCC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
Inhibitor Structure
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PubChem ID 193962
Drug Bank ID DB06414
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight435.29
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)33.09
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count4
XLogP5.54
PSA120.6
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 - 6 of 14   [TOP]
Inhibitor IDSARSCOV2-0131
Inhibitor NameEntecavir
FormulaC12H15N5O3
SMILESNC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](CO)C1=C
Inhibitor Structure
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PubChem ID 135398508
Drug Bank ID DB00442
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight277.28
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)52.83
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count2
XLogP-1.4
PSA125.7
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 - 7 of 14   [TOP]
Inhibitor IDSARSCOV2-0160
Inhibitor NameGrazoprevir
FormulaC38H50N6O9S
SMILESCOC1=CC2=NC3=C(CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)O3)C(C)(C)C)N=C2C=C1
Inhibitor Structure
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PubChem ID 44603531
Drug Bank ID DB11575
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight766.91
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)8.69
H-bond Acceptor10
H-bond Donor3
No. of Rotatable Bond Count7
XLogP3.35
PSA195.2
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 - 8 of 14   [TOP]
Inhibitor IDSARSCOV2-0251
Inhibitor NameRaltegravir
FormulaC20H21FN6O5
SMILESCN1C(=O)C(O)=C(N=C1C(C)(C)NC(=O)C1=NN=C(C)O1)C(=O)NCC1=CC=C(F)C=C1
Inhibitor Structure
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PubChem ID 54671008
Drug Bank ID DB06817 (DB05355)
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeISS
Cell lineNA
In-vivo TestIn silico
Outcome
Molecular Weight444.42
IC50 (in uM)NA
EC50 (in uM)NA
Kd(in nM)832.25
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bond Count6
XLogP-0.3
PSA150.0
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 NameAnkita
Curatornishisharmacool14@gmail.com


Record - 9 of 14   [TOP]
Inhibitor IDSARSCOV2-0183
Inhibitor NameLamivudine
FormulaC8H11N3O3S
SMILESNC1=NC(=O)N(C=C1)[C@@H]1CS[C@H](CO)O1
Inhibitor Structure
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PubChem ID 60825
Drug Bank ID DB00709
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight229.25
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)999.92
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bond Count2
XLogP-1.1
PSA88.15
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 - 10 of 14   [TOP]
Inhibitor IDSARSCOV2-0257
Inhibitor NameRibavirin
FormulaC8H12N4O5
Inhibitor Structure
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PubChem IDNR
Drug Bank ID 
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
IC50 (in uM)
EC50 (in uM)NA
Kd(in nM)
H-bond Acceptor7
H-bond Donor4
No. of Rotatable Bond Count3
XLogP-2.7
PSA143.7
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)
Reference(s)https://www.ncbi.nlm.nih.gov/pubmed/19275708
DOI 
Curator NameNishi
Curatornishisharmacool14@gmail.com


Record - 11 of 14   [TOP]
Inhibitor IDSARSCOV2-0021
Inhibitor NameAbacavir
FormulaC14H18N6O
SMILESNC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1
Inhibitor Structure
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PubChem ID 441300
Drug Bank ID DB01048 (APRD00216)
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO Code
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight286.34
IC50 (in uM)
EC50 (in uM)
Kd(in nM)131.51
H-bond Acceptor6
H-bond Donor3
No. of Rotatable Bond Count4
XLogP0.39
PSA101.8
Bio Availabilitytrue
Lead Likenesstrue
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 - 12 of 14   [TOP]
Inhibitor IDSARSCOV2-0027
Inhibitor NameAcyclovir
FormulaC8H11N5O3
SMILESNC1=NC(=O)C2=C(N1)N(COCCO)C=N2
Inhibitor Structure
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PubChem ID 135398513
Drug Bank ID DB00787 (APRD00567, EXPT00406, DB05347)
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeISM
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight225.21
IC50 (in uM)
EC50 (in uM)
Kd(in nM)26.66
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bond Count4
XLogP-1.0
PSA114.7
Bio Availabilitytrue
Lead Likenesstrue
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 - 13 of 14   [TOP]
Inhibitor IDSARSCOV2-0110
Inhibitor NameDanoprevir
FormulaC35H46FN5O9S
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1CC2=CC=CC(F)=C2C1)C(=O)NS(=O)(=O)C1CC1
Inhibitor Structure
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PubChem ID 11285588
Drug Bank ID DB11779
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO CodeRCA
Cell line
In-vivo TestIn silico
Outcome
Molecular Weight731.84
IC50 (in uM)
EC50 (in uM)
Kd(in nM)405.66
H-bond Acceptor7
H-bond Donor3
No. of Rotatable Bond Count7
XLogP2.55
PSA180.5
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 - 14 of 14   [TOP]
Inhibitor IDSARSCOV2-0269
Inhibitor NameSaquinavir
FormulaC38H50N6O5
SMILES[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC3=C(C=CC=C3)C=C1)[C@@H](C2)C(=O)NC(C)(C)C
Inhibitor Structure
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PubChem ID 441243
Drug Bank ID DB01232 (APRD00623)
ChemSpider ID 
Virus_TargetNSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009725307.1
Host Target
Host Target Id
GO Code
Cell line
In-vivo Test
Outcome
Molecular Weight670.86
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor7
H-bond Donor5
No. of Rotatable Bond Count13
XLogP3.16
PSA166.7
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