Ligand |
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| Ligand Name: [(1S)-1-[(2,6-difluorophenyl)formamido]ethyl]boronic acid | ||
| Canonical SMILES: OB(O)[C@@H](C)NC(=O)c1c(F)cccc1F | ||
| Standard InChI: InChI=1S/C9H10BF2NO3/c1-5(10(15)16)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-16H,1H3,(H,13,14)/t5-/m1/s1 | ||
| HET Code: EO9 | PubChem: 53322678 | |
| DrugBank: - | ChEMBL: CHEMBL1672823 | |
| Molecular Formula: C9H10BF2NO3 | Mol. Weight: 229.07217 | logP: 0.0951 |
| 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 | 12.21 | - | Boronic Acid |  |
Binding Affinity |
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