Ligand |
||
 | ||
| Ligand Name: (3E)-4-(3-{7-amino-4-[(2-phenylethyl)amino]quinazolin-2-yl}phenyl)but-3-en-2-one | ||
| Canonical SMILES: CC(=O)\C=C\c1cccc(c1)-c1nc(NCCc2ccccc2)c2ccc(N)cc2n1 | ||
| Standard InChI: InChI=1S/C26H24N4O/c1-18(31)10-11-20-8-5-9-21(16-20)25-29-24-17-22(27)12-13-23(24)26(30-25)28-15-14-19-6-3-2-4-7-19/h2-13,16-17H,14-15,27H2,1H3,(H,28,29,30)/b11-10+ | ||
| HET Code: 9O5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H24N4O | Mol. Weight: 408.195 | logP: 5.1358 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 80.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 252 | A | 60.83 | 8.92 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |