Ligand |
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| Ligand Name: (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide | ||
| Canonical SMILES: Cc1ccccc1Nc(n2)c(cnc3)n3c(c24)cc(c(F)c4)N(C)C(=O)/C=C\CN(C)C | ||
| Standard InChI: InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7- | ||
| HET Code: IAQ | PubChem: 72200602 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H25FN6O | Mol. Weight: 432.2074 | logP: 4.15422 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 65.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 442 | A | 39.13 | 11.47 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1.93 nM |