Ligand |
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| Ligand Name: N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)acrylamide | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(c1Cl)COc2cnc(nc2)Nc3c(NC(=O)C=C)cccc3C | ||
| Standard InChI: InChI=1S/C23H22Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h5-11H,1,12H2,2-4H3,(H,28,30)(H,26,27,29) | ||
| HET Code: XL6 | PubChem: 122604567 | |
| DrugBank: - | ChEMBL: CHEMBL4061083 | |
| Molecular Formula: C23H22Cl2N4O4 | Mol. Weight: 488.1018 | logP: 5.55612 |
| 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 | 40.76 | 10.4 | Vinyl Carbonyl |  |
Binding Affinity |
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