Ligand |
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| Ligand Name: 2-Methylenetetralone | ||
| Canonical SMILES: O=C1C(=C)CCc(c12)cccc2 | ||
| Standard InChI: InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5H,1,6-7H2 | ||
| HET Code: P6N | PubChem: 377751 | |
| DrugBank: - | ChEMBL: CHEMBL188064 | |
| Molecular Formula: C11H10O | Mol. Weight: 158.07317 | logP: 2.3717 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 0 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 23.0 | 13.25 | Vinyl Carbonyl |  |
Binding Affinity |
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