Ligand |
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| Ligand Name: (2E)-N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)but-2-enamide | ||
| Canonical SMILES: CN(C)C\C=C\C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12 | ||
| Standard InChI: InChI=1S/C27H26ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3-10,13,15-17H,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)/b7-4+ | ||
| HET Code: W2P | PubChem: 71720447 | |
| DrugBank: - | ChEMBL: CHEMBL2322329 | |
| Molecular Formula: C27H26ClF3N6O2 | Mol. Weight: 558.1758 | logP: 5.8734 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 84.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 39.7 | 12.24 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 8100 nM |