Ligand |
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| Ligand Name: 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide | ||
| Canonical SMILES: ClCC(=O)Nc(c1)ccc(c12)c(ncn2)Nc3cc(O)ccc3Cl | ||
| Standard InChI: InChI=1S/C16H12Cl2N4O2/c17-7-15(24)21-9-1-3-11-13(5-9)19-8-20-16(11)22-14-6-10(23)2-4-12(14)18/h1-6,8,23H,7H2,(H,21,24)(H,19,20,22) | ||
| HET Code: 7O3 | PubChem: 126963311 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H12Cl2N4O2 | Mol. Weight: 362.03372 | logP: 3.9097 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 87.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 703 | A | 74.37 | 10.72 | Halomethyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3 nM |