Ligand |
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| Ligand Name: N-(3-chloro-2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-5-fluorophenyl)acrylamide | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(c1Cl)COc2cnc(nc2)Nc3c(NC(=O)C=C)cc(F)cc3Cl | ||
| Standard InChI: InChI=1S/C22H18Cl3FN4O4/c1-4-18(31)29-15-6-11(26)5-14(23)21(15)30-22-27-8-12(9-28-22)34-10-13-19(24)16(32-2)7-17(33-3)20(13)25/h4-9H,1,10H2,2-3H3,(H,29,31)(H,27,28,30) | ||
| HET Code: XL7 | PubChem: 134457618 | |
| DrugBank: - | ChEMBL: CHEMBL4065231 | |
| Molecular Formula: C22H18Cl3FN4O4 | Mol. Weight: 526.0378 | logP: 6.0402 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 9 | TPSA: 94.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 552 | A | 40.02 | 10.06 | Vinyl Carbonyl |  |
Binding Affinity |
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