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Record - 1 of 5   [TOP]
Inhibitor IDSARSCOV2-0105
Inhibitor NameCyanidin
FormulaC15H11O6
SMILESC1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O
Inhibitor Structure
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PubChem ID 128861
Drug Bank ID NA
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1), NSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009724389.1
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
Molecular Weight287.25
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor5
No. of Rotatable Bond Count1
XLogP3.05
PSA114.2
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In_silico_Screening_of_Food_Bioactive_Compounds_to_Predict_Potential_Inhibitors_of_COVID-19_Main_protease_Mpro_and_RNA-dependent_RNA_polymerase_RdRp_/12051927/2
DOI https://doi.org/10.26434/chemrxiv.12051927.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 2 of 5   [TOP]
Inhibitor IDSARSCOV2-0108
Inhibitor NameDaidzein
FormulaC15H10O4
SMILESOC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
Inhibitor Structure
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PubChem ID 5281708
Drug Bank ID DB13182
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1), NSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009724389.1
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
Molecular Weight254.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor4
H-bond Donor2
No. of Rotatable Bond Count1
XLogP2.73
PSA66.76
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In_silico_Screening_of_Food_Bioactive_Compounds_to_Predict_Potential_Inhibitors_of_COVID-19_Main_protease_Mpro_and_RNA-dependent_RNA_polymerase_RdRp_/12051927/2
DOI https://doi.org/10.26434/chemrxiv.12051927.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 3 of 5   [TOP]
Inhibitor IDSARSCOV2-0154
Inhibitor NameGenistein
FormulaC15H10O5
SMILESOC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
Inhibitor Structure
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PubChem ID 5280961
Drug Bank ID DB01645 (EXPT01582)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1), NSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009724389.1
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
Molecular Weight270.24
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor5
H-bond Donor3
No. of Rotatable Bond Count1
XLogP3.08
PSA86.99
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In_silico_Screening_of_Food_Bioactive_Compounds_to_Predict_Potential_Inhibitors_of_COVID-19_Main_protease_Mpro_and_RNA-dependent_RNA_polymerase_RdRp_/12051927/2
DOI https://doi.org/10.26434/chemrxiv.12051927.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 4 of 5   [TOP]
Inhibitor IDSARSCOV2-0234
Inhibitor NamePhycocyanobilin
FormulaC33H38N4O6
SMILESCCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C
Inhibitor Structure
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PubChem ID 5460417
Drug Bank ID 
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1), NSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009724389.1
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
OutcomePotent inhibitor bioactive compound to Mpro and RdRp
Molecular Weight586.69
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor8
H-bond Donor5
No. of Rotatable Bond Count10
XLogP3.56
PSA160.9
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)NR
Reference(s)https://chemrxiv.org/articles/In_silico_Screening_of_Food_Bioactive_Compounds_to_Predict_Potential_Inhibitors_of_COVID-19_Main_protease_Mpro_and_RNA-dependent_RNA_polymerase_RdRp_/12051927/2
DOI https://doi.org/10.26434/chemrxiv.12051927.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com


Record - 5 of 5   [TOP]
Inhibitor IDSARSCOV2-0258
Inhibitor NameRiboflavin
FormulaC17H20N4O6
SMILESCC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1
Inhibitor Structure
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PubChem ID 493570
Drug Bank ID DB00140 (NUTR00010, APRD00626, EXPT02760, DB09358)
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1), NSP12 RNA Polymerase (NP_001012452.1)
Virus Target IDYP_009724389.1
Host Target
Host Target Id
GO CodeISS
Cell line
In-vivo Testin silico
Outcome
Molecular Weight376.37
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor9
H-bond Donor5
No. of Rotatable Bond Count5
XLogP-0.9
PSA155.0
Bio Availabilitytrue
Lead Likenessfalse
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/In_silico_Screening_of_Food_Bioactive_Compounds_to_Predict_Potential_Inhibitors_of_COVID-19_Main_protease_Mpro_and_RNA-dependent_RNA_polymerase_RdRp_/12051927/2
DOI https://doi.org/10.26434/chemrxiv.12051927.v2
Curator NameAyush
Curatorshukla.ankita39@gmail.com