Ligand |
||
 | ||
| Ligand Name: 2-bromoacetophenone | ||
| Canonical SMILES: BrCC(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 | ||
| HET Code: AC0 | PubChem: 6259 | |
| DrugBank: - | ChEMBL: CHEMBL102953 | |
| Molecular Formula: C8H7BrO | Mol. Weight: 197.96803 | logP: 2.2642 |
| 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 23 | A | 55.7 | 3.67 | Halomethyl Carbonyl |  |
Binding Affinity |
||
- |