Ligand |
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| Ligand Name: (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid | ||
| Canonical SMILES: OB(O)c1ccccc1\C=C\C(O)=O | ||
| Standard InChI: InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+ | ||
| HET Code: 6YV | PubChem: 6158001 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H9BO4 | Mol. Weight: 192.05939 | logP: -0.5358 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 77.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 14.06 | - | Boronic Acid |  |
Binding Affinity |
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- |