Ligand |
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| Ligand Name: 3-bromo-para-coumaric acid | ||
| Canonical SMILES: OC(=O)\C=C\c1ccc(O)c(Br)c1 | ||
| Standard InChI: InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+ | ||
| HET Code: QBV | PubChem: 12416133 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H7BrO3 | Mol. Weight: 241.95786 | logP: 2.2525 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 57.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 69 | A | 35.02 | 11.33 | Carboxylic Acid |  |
Binding Affinity |
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