Ligand |
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| Ligand Name: (3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid | ||
| Canonical SMILES: OB(O)c1cccc(c1)C(=O)NCc2ccco2 | ||
| Standard InChI: InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15) | ||
| HET Code: JW3 | PubChem: 3571907 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H12BNO4 | Mol. Weight: 245.08594 | logP: -0.1106 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 82.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 81 | A | 30.05 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 29800 nM |