Ligand |
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| Ligand Name: [3-bromo-5-(pyrrolidin-1-yl)phenyl]boronic acid | ||
| Canonical SMILES: OB(O)c1cc(Br)cc(c1)N2CCCC2 | ||
| Standard InChI: InChI=1S/C10H13BBrNO2/c12-9-5-8(11(14)15)6-10(7-9)13-3-1-2-4-13/h5-7,14-15H,1-4H2 | ||
| HET Code: 7NS | PubChem: 53216507 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H13BBrNO2 | Mol. Weight: 269.02228 | logP: 0.7291 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 43.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 218 | A | 14.23 | - | Boronic Acid |  |
Binding Affinity |
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- |