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Record - 1 of 5   [TOP]
Compound IDNVIC0003
Compound Structure
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InhibitorComp11163
SMILESCC(=C)C1CC2=C(O1)C=CC3=C2NC(=O)C34CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6
PubChem ID 102224080
Drug Bank ID\N
ChemSpider ID\N
TargetRNA-dependent RNA polymerase (RdRp)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)447.53
H-bond Acceptor7
H-bond Donor2
No. of Rotatable Bonds1
LogP2.84
Topological Polar Surface Area (Å)87.74
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 5   [TOP]
Compound IDNVIC0007
Compound Structure
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InhibitorComp4641
SMILESCC(C)CC1C(=O)N2C(N1)C3(CC4C(=O)NC(O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72
PubChem ID 10552917
Drug Bank ID\N
ChemSpider ID8728308
TargetRNA-dependent RNA polymerase (RdRp)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)485.53
H-bond Acceptor9
H-bond Donor2
No. of Rotatable Bonds2
LogP2.97
Topological Polar Surface Area (Å)105.56
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 5   [TOP]
Compound IDNVIC0022
Compound Structure
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InhibitorComp12696
SMILESCC1C(=O)N2C(N1)C3(CC4C(O3)(C(C(=O)C5=NC6=CC=CC=C6C(=O)N45)(C)C)O)C7=CC=CC=C72
PubChem ID 139591088
Drug Bank ID\N
ChemSpider ID62285717
TargetRNA-dependent RNA polymerase (RdRp)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)472.49
H-bond Acceptor9
H-bond Donor2
No. of Rotatable Bonds0
LogP2.22
Topological Polar Surface Area (Å)113.76
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 5   [TOP]
Compound IDNVIC0023
Compound Structure
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InhibitorComp11265
SMILESCC1(C=CC2=CC3=C(C=C2O1)NC(=O)C34CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)C
PubChem ID 139591449
Drug Bank ID\N
ChemSpider ID\N
TargetRNA-dependent RNA polymerase (RdRp)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)447.53
H-bond Acceptor7
H-bond Donor2
No. of Rotatable Bonds0
LogP3.15
Topological Polar Surface Area (Å)87.74
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 5 of 5   [TOP]
Compound IDNVIC0027
Compound Structure
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InhibitorComp10694
SMILESCC1CC23CC4C(C5(CC4(C[N+]2(C1)[O-])N(C3=O)C)C6=C(C7=C(C=C6)OC(CC7=O)(C)C)NC5=O)(C)C
PubChem ID 156583043
Drug Bank ID\N
ChemSpider ID32675150
TargetRNA-dependent RNA polymerase (RdRp)
Assay Typemolecular docking and simulation
Assay Description\N
Assay Source\N
Cell Type\N
IC50 (nM)0.0
EC50 (in nM)0.0
Outcomeinhibition of RNA-dependent RNA polymerase (RdRp)
Molecular Weight (in g/mol)493.59
H-bond Acceptor7
H-bond Donor1
No. of Rotatable Bonds0
LogP3.41
Topological Polar Surface Area (Å)105.14
PUBMED ID36907056
Referencehttps://pubmed.ncbi.nlm.nih.gov/36907056/
Curator Email IDbhupender.thakur855@gmail.com