Ligand |
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| Ligand Name: [(1S)-1-[(2-benzylphenyl)formamido]ethyl]boronic acid | ||
| Canonical SMILES: OB(O)[C@@H](C)NC(=O)c1ccccc1Cc2ccccc2 | ||
| Standard InChI: InChI=1S/C16H18BNO3/c1-12(17(20)21)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-21H,11H2,1H3,(H,18,19)/t12-/m1/s1 | ||
| HET Code: E07 | PubChem: 53324014 | |
| DrugBank: - | ChEMBL: CHEMBL1672820 | |
| Molecular Formula: C16H18BNO3 | Mol. Weight: 283.13797 | logP: 1.4077 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 460 | A | 11.65 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 27000 nM |