Ligand |
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| Ligand Name: N-(3-{7-amino-4-[(2-phenylethyl)amino]quinazolin-2-yl}phenyl)prop-2-enamide | ||
| Canonical SMILES: Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)-c1cccc(NC(=O)C=C)c1 | ||
| Standard InChI: InChI=1S/C25H23N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h2-12,15-16H,1,13-14,26H2,(H,28,31)(H,27,29,30) | ||
| HET Code: 9O2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H23N5O | Mol. Weight: 409.19025 | logP: 4.6581 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 92.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 251 | A | 131.74 | 9.44 | Vinyl Carbonyl |  |
Binding Affinity |
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