Ligand |
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| Ligand Name: 1-(4-ethylbenzene)prop-2-en-1-one | ||
| Canonical SMILES: CCc1ccc(cc1)C(=O)C=C | ||
| Standard InChI: InChI=1S/C11H12O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h4-8H,2-3H2,1H3 | ||
| HET Code: I3E | PubChem: 21394659 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H12O | Mol. Weight: 160.08882 | logP: 2.6177 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 302 | C | 29.08 | 13.55 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 5400 nM |