Ligand |
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| Ligand Name: N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)prop-2-enamide | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(c1Cl)-c(c2)ccc(c23)nc(nc3)Nc4c(C)cccc4NC(=O)C=C | ||
| Standard InChI: InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32) | ||
| HET Code: 40M | PubChem: 72710839 | |
| DrugBank: - | ChEMBL: CHEMBL4068896 | |
| Molecular Formula: C26H22Cl2N4O3 | Mol. Weight: 508.1069 | logP: 6.79732 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 85.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 552 | A | 42.0 | 10.41 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 6 nM |