Ligand |
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| Ligand Name: 4-{2-chloro-4-[(2E)-3-(1H-imidazol-2-yl)prop-2-enoyl]phenoxy}butanoic acid | ||
| Canonical SMILES: OC(=O)CCCOc1ccc(cc1Cl)C(=O)\C=C\c1ncc[nH]1 | ||
| Standard InChI: InChI=1S/C16H15ClN2O4/c17-12-10-11(13(20)4-6-15-18-7-8-19-15)3-5-14(12)23-9-1-2-16(21)22/h3-8,10H,1-2,9H2,(H,18,19)(H,21,22)/b6-4+ | ||
| HET Code: 3U8 | PubChem: 122226471 | |
| DrugBank: - | ChEMBL: CHEMBL4445832 | |
| Molecular Formula: C16H15ClN2O4 | Mol. Weight: 334.07202 | logP: 3.2028 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 8 | TPSA: 92.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | VAL 1 | A | 145.44 | - | Vinyl Carbonyl |  |
Binding Affinity |
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