Ligand |
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| Ligand Name: [(1S)-1-({3-fluoro-[1,1'-biphenyl]-2-yl}formamido)ethyl]boronic acid | ||
| Canonical SMILES: OB(O)[C@@H](C)NC(=O)c1c(F)cccc1-c2ccccc2 | ||
| Standard InChI: InChI=1S/C15H15BFNO3/c1-10(16(20)21)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-21H,1H3,(H,18,19)/t10-/m1/s1 | ||
| HET Code: Z10 | PubChem: 53322947 | |
| DrugBank: - | ChEMBL: CHEMBL1672822 | |
| Molecular Formula: C15H15BFNO3 | Mol. Weight: 287.1129 | logP: 1.623 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 460 | A | 12.8 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 20000 nM |