Ligand |
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| Ligand Name: 7-METHOXY-2-METHYLEN-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE | ||
| Canonical SMILES: COc(cc1)cc(c12)C(=O)C(=C)CC2 | ||
| Standard InChI: InChI=1S/C12H12O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-7H,1,3-4H2,2H3 | ||
| HET Code: 7NP | PubChem: 10821453 | |
| DrugBank: - | ChEMBL: CHEMBL3337752 | |
| Molecular Formula: C12H12O2 | Mol. Weight: 188.08372 | logP: 2.3803 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 59 | A | 17.24 | 18.73 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3700 nM |