Ligand |
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| Ligand Name: (E)-N-ethyl-4-oxo-4-phenylbut-2-enamide | ||
| Canonical SMILES: CCNC(=O)/C=C/C(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C12H13NO2/c1-2-13-12(15)9-8-11(14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,13,15)/b9-8+ | ||
| HET Code: OQH | PubChem: 135391299 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H13NO2 | Mol. Weight: 203.09464 | logP: 1.5616 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 46.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 330 | A | 43.32 | 11.16 | Vinyl Carbonyl |  |
Binding Affinity |
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