Ligand |
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| Ligand Name: 4-{2,3-dichloro-4-[(2E)-3-(1H-imidazol-2-yl)prop-2-enoyl]phenoxy}butanoic acid | ||
| Canonical SMILES: OC(=O)CCCOc1ccc(C(=O)\C=C\c2ncc[nH]2)c(Cl)c1Cl | ||
| Standard InChI: InChI=1S/C16H14Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3-8H,1-2,9H2,(H,19,20)(H,22,23)/b6-4+ | ||
| HET Code: 3U7 | PubChem: 122226470 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H14Cl2N2O4 | Mol. Weight: 368.03305 | logP: 3.8562 |
| 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 | 109.39 | - | Vinyl Carbonyl |  |
Binding Affinity |
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