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Record - 1 of 4   [TOP]
Compound IDNVIC0002
Compound Structure
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InhibitorCepharanthine
SMILESCN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3
PubChem ID 10206
Drug Bank IDDB16824
ChemSpider ID9791
Targetattachment glycoprotein (Niv-G)
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 attachment glycoprotein (Niv-G)
Molecular Weight (in g/mol)606.71
H-bond Acceptor8
H-bond Donor0
No. of Rotatable Bonds2
LogP6.75
Topological Polar Surface Area (Å)61.86
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 4   [TOP]
Compound IDNVIC0063
Compound Structure
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InhibitorHypericin
SMILESCC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O
PubChem ID 3663
Drug Bank IDDB13014
ChemSpider ID4444511
Targetattachment glycoprotein (Niv-G)
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 attachment glycoprotein (Niv-G)
Molecular Weight (in g/mol)504.44
H-bond Acceptor8
H-bond Donor6
No. of Rotatable Bonds0
LogP5.76
Topological Polar Surface Area (Å)155.52
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 4   [TOP]
Compound IDNVIC0104
Compound Structure
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InhibitorIsoniazid Pyruvate
SMILESCC(=NNC(=O)C1=CC=NC=C1)C(=O)O
PubChem ID 5359563
Drug Bank ID\N
ChemSpider ID4514321
TargetEphrin-B3
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 Ephrin-B3
Molecular Weight (in g/mol)207.19
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bonds4
LogP0.66
Topological Polar Surface Area (Å)91.65
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 4   [TOP]
Compound IDNVIC0108
Compound Structure
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InhibitorPemirolast
SMILESCC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3
PubChem ID 57697
Drug Bank IDDB00885
ChemSpider ID51990
TargetEphrin-B2
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 Ephrin-B2
Molecular Weight (in g/mol)228.21
H-bond Acceptor7
H-bond Donor1
No. of Rotatable Bonds1
LogP0.18
Topological Polar Surface Area (Å)88.83
PUBMED ID36808582
Referencehttps://pubmed.ncbi.nlm.nih.gov/36808582/
Curator Email IDbhupender.thakur855@gmail.com