Ligand |
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| Ligand Name: 2-boronic acid-1-[(1E)-2-(3-boronic acid)ethenyl]-4-chlorobenzene | ||
| Canonical SMILES: OB(O)c1cccc(c1)/C=C/c2ccc(cc2Cl)B(O)O | ||
| Standard InChI: InChI=1S/C14H13B2ClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,18-21H/b5-4+ | ||
| HET Code: 7UV | PubChem: 131633025 | |
| DrugBank: - | ChEMBL: CHEMBL4065175 | |
| Molecular Formula: C14H13B2ClO4 | Mol. Weight: 302.06885 | logP: -0.13 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 80.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 117 | A | 35.72 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 790 nM |