Ligand |
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| Ligand Name: N-(4-ethoxyquinazolin-2-yl)prop-2-enamide | ||
| Canonical SMILES: c1cccc(c12)nc(NC(=O)C=C)nc2OCC | ||
| Standard InChI: InChI=1S/C13H13N3O2/c1-3-11(17)15-13-14-10-8-6-5-7-9(10)12(16-13)18-4-2/h3,5-8H,1,4H2,2H3,(H,14,15,16,17) | ||
| HET Code: 7NQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H13N3O2 | Mol. Weight: 243.10077 | logP: 2.153 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 64.11 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 550 | A | 58.82 | 10.2 | Vinyl Carbonyl |  |
Binding Affinity |
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