Ligand |
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| Ligand Name: (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid | ||
| Canonical SMILES: OB(O)c1cccc(\C=C\C(O)=O)c1 | ||
| Standard InChI: InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+ | ||
| HET Code: KRT | PubChem: 5844876 | |
| DrugBank: - | ChEMBL: CHEMBL140747 | |
| 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 64 | A | 13.83 | - | Boronic Acid |  |
Binding Affinity |
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