Ligand |
||
 | ||
| Ligand Name: N-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide | ||
| Canonical SMILES: CC(=O)N1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(C(F)(F)F)c(n3)Nc4cccc(c4)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) | ||
| HET Code: 8JC | PubChem: 57335384 | |
| DrugBank: DB11907 | ChEMBL: CHEMBL3545308 | |
| Molecular Formula: C27H28F3N7O3 | Mol. Weight: 555.2206 | logP: 4.7842 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 111.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 27.07 | 11.73 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |