Ligand |
||
 | ||
| Ligand Name: 3-METHOXYPHENYL BORONIC ACID | ||
| Canonical SMILES: COc1cccc(c1)B(O)O | ||
| Standard InChI: InChI=1S/C7H9BO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3 | ||
| HET Code: QFS | PubChem: 2734370 | |
| DrugBank: - | ChEMBL: CHEMBL485741 | |
| Molecular Formula: C7H9BO3 | Mol. Weight: 152.06447 | logP: -0.625 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 49.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 90 | A | 14.92 | - | Boronic Acid |  |
Binding Affinity |
||
- |