Ligand |
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Ligand Name: 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazolin-10a-yl]benzoic acid | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB723 | PubChem: 134693804 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL4593992 | |
Canonical SMILES: C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C=C(C#N)C1=O)c1cccc(c1)C(O)=O | ||
Standard InChI: InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1 | ||
Molecular Formula: C27H22N4O3 | Mol. Weight: 450.1692 | logP: 4.43568 |
HBD: 2 | HBA: 6 | |
#Rotatable Bonds: 4 | TPSA: 115.97 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Isocitrate dehydrogenase [NADP] cytoplasmic | O75874 (IDHC_HUMAN) | Homo sapiens (Human) | 6BL2 | DWS | IC50 : 41 nM | PDBBind | SHOW |