Ligand |
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| Ligand Name: p-bromophenacyl bromide | ||
| Canonical SMILES: Brc1ccc(cc1)C(=O)CBr | ||
| Standard InChI: InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | ||
| HET Code: PBP | PubChem: 7454 | |
| DrugBank: - | ChEMBL: CHEMBL142826 | |
| Molecular Formula: C8H6Br2O | Mol. Weight: 275.87854 | logP: 3.0267 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | HIS 48 | A | 14.81 | 4.55 | Halomethyl Carbonyl |  |
Binding Affinity |
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