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Record - 1 of 5   [TOP]
Compound IDNVIC0005
Compound Structure
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InhibitorG3
SMILESO=C(CSC1=NN=NN1C1=CC=CC2=C1C=CC=C2)N1CCCC2=C1C=CC=C2
PubChem ID 1042364
Drug Bank ID\N
ChemSpider ID894998
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)401.49
H-bond Acceptor6
H-bond Donor0
No. of Rotatable Bonds5
LogP3.95
Topological Polar Surface Area (Å)89.21
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 2 of 5   [TOP]
Compound IDNVIC0041
Compound Structure
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InhibitorG1
SMILESCC1=CC=C(CN2C(CO)=CN=C2SCC(=O)N2CCCC3=C2C=CC=C3)C=C1
PubChem ID 22576158
Drug Bank ID\N
ChemSpider ID20426133
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)407.53
H-bond Acceptor5
H-bond Donor1
No. of Rotatable Bonds7
LogP3.87
Topological Polar Surface Area (Å)83.66
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 3 of 5   [TOP]
Compound IDNVIC0042
Compound Structure
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InhibitorG2
SMILESCN1C(=O)N(C)C2=NC(=NC(SCC(=O)NCCC3=CC=CC=C3)=C2C1=O)C1=CC=CO1
PubChem ID 22581503
Drug Bank ID\N
ChemSpider ID20433096
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)451.50
H-bond Acceptor9
H-bond Donor1
No. of Rotatable Bonds8
LogP2.13
Topological Polar Surface Area (Å)137.32
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 4 of 5   [TOP]
Compound IDNVIC0043
Compound Structure
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InhibitorG4
SMILESC1CC(OC1)CNC(=O)C(=O)NC2=C3CSCC3=NN2C4=CC=C(C=C4)F
PubChem ID 22584902
Drug Bank ID\N
ChemSpider ID20439076
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)390.43
H-bond Acceptor8
H-bond Donor2
No. of Rotatable Bonds7
LogP2.45
Topological Polar Surface Area (Å)110.55
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com

                  
Record - 5 of 5   [TOP]
Compound IDNVIC0132
Compound Structure
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InhibitorG5
SMILESCC1=CC=C(NC(=O)N[C@@H](C(=O)N2CCC3=C2C=CC=C3)C2=CC=CC=C2)C=C1
PubChem ID 92881596
Drug Bank ID\N
ChemSpider ID23022263
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)385.46
H-bond Acceptor5
H-bond Donor2
No. of Rotatable Bonds7
LogP4.98
Topological Polar Surface Area (Å)61.44
PUBMED ID33450550
Referencehttps://pubmed.ncbi.nlm.nih.gov/33450550/
Curator Email IDbhupender.thakur855@gmail.com