Ligand |
||
 | ||
| Ligand Name: N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-fluorophenyl)acrylamide | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(c1Cl)COc2cnc(nc2)Nc3c(NC(=O)C=C)cccc3F | ||
| Standard InChI: InChI=1S/C22H19Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h4-10H,1,11H2,2-3H3,(H,28,30)(H,26,27,29) | ||
| HET Code: XL5 | PubChem: 134457621 | |
| DrugBank: - | ChEMBL: CHEMBL4102146 | |
| Molecular Formula: C22H19Cl2FN4O4 | Mol. Weight: 492.07675 | logP: 5.3868 |
| 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 | 37.94 | 10.26 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |