Ligand |
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| Ligand Name: 1,1'-(1E)-(1,2-Ethenediyl)bis[2-chloro-4-boronic acid]benzene | ||
| Canonical SMILES: OB(O)c1ccc(c(Cl)c1)/C=C/c2ccc(cc2Cl)B(O)O | ||
| Standard InChI: InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+ | ||
| HET Code: IWW | PubChem: 131633024 | |
| DrugBank: - | ChEMBL: CHEMBL4078202 | |
| Molecular Formula: C14H12B2Cl2O4 | Mol. Weight: 336.02988 | logP: 0.5234 |
| 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 | 34.4 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 470 nM |