Ligand |
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| Ligand Name: (6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazoline-9-carbonitrile | ||
| Canonical SMILES: c1ccccc1[C@@]23[C@H]([C@H](C)C(=O)C(=C2)C#N)CCc4c3nc(nc4)Nc5ccccc5 | ||
| Standard InChI: InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1 | ||
| HET Code: DWG | PubChem: 118290999 | |
| DrugBank: - | ChEMBL: CHEMBL4535154 | |
| Molecular Formula: C26H22N4O | Mol. Weight: 406.17935 | logP: 4.73748 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 315 | B | 32.44 | 0.75 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 110 nM |
| Binding MOAD | IC50 : 110 nM |