Ligand |
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| Ligand Name: 1-phenyl-2-propen-1-one | ||
| Canonical SMILES: C=CC(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2 | ||
| HET Code: I1E | PubChem: 13028 | |
| DrugBank: - | ChEMBL: CHEMBL3099615 | |
| Molecular Formula: C9H8O | Mol. Weight: 132.05751 | logP: 2.0553 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 243 | A | 21.94 | 13.68 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 12000 nM |