Ligand |
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| Ligand Name: {[(2,6-difluorophenyl)formamido]methyl}boronic acid | ||
| Canonical SMILES: OB(O)CNC(=O)c1c(F)cccc1F | ||
| Standard InChI: InChI=1S/C8H8BF2NO3/c10-5-2-1-3-6(11)7(5)8(13)12-4-9(14)15/h1-3,14-15H,4H2,(H,12,13) | ||
| HET Code: ZA5 | PubChem: 70696416 | |
| DrugBank: - | ChEMBL: CHEMBL2035285 | |
| Molecular Formula: C8H8BF2NO3 | Mol. Weight: 215.05653 | logP: -0.2934 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 460 | A | 10.69 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 6900 nM |