Ligand |
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| Ligand Name: 2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide | ||
| Canonical SMILES: CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)CCl)n2)cc1 | ||
| Standard InChI: InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29) | ||
| HET Code: 5KW | PubChem: 132819860 | |
| DrugBank: - | ChEMBL: CHEMBL3883823 | |
| Molecular Formula: C23H24Cl2N6O2 | Mol. Weight: 486.1338 | logP: 4.595 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 82.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 174 | A | 17.58 | 12.78 | Halomethyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 25 nM |
| BindingDB | IC50 : 25 nM |