Ligand |
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| Ligand Name: N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide | ||
| Canonical SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1 | ||
| Standard InChI: InChI=1S/C24H26ClN7O/c1-3-22(33)28-20-6-4-5-7-21(20)29-23-19(25)16-26-24(30-23)27-17-8-10-18(11-9-17)32-14-12-31(2)13-15-32/h3-11,16H,1,12-15H2,2H3,(H,28,33)(H2,26,27,29,30) | ||
| HET Code: 6H3 | PubChem: 131801160 | |
| DrugBank: - | ChEMBL: CHEMBL3883384 | |
| Molecular Formula: C24H26ClN7O | Mol. Weight: 463.18875 | logP: 4.4935 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 85.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 174 | A | 23.34 | 11.54 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 50 nM |