Ligand |
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| Ligand Name: N-((3S,4S)-3-((6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl)amino)tetrahydro-2H-pyran-4-yl)acrylamide | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(c1Cl)-c(cc2)cc(c23)cnc(n3)N[C@@H]4COCC[C@@H]4NC(=O)C=C | ||
| Standard InChI: InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30)/t16-,17+/m0/s1 | ||
| HET Code: XL9 | PubChem: 91885617 | |
| DrugBank: DB16167 | ChEMBL: CHEMBL4514636 | |
| Molecular Formula: C24H24Cl2N4O4 | Mol. Weight: 502.11746 | logP: 4.4924 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 94.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 552 | A | 44.49 | 10.3 | Vinyl Carbonyl |  |
Binding Affinity |
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