Ligand |
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| Ligand Name: [(1S)-1-{[2-(propan-2-yl)phenyl]formamido}ethyl]boronic acid | ||
| Canonical SMILES: OB(O)[C@@H](C)NC(=O)c1ccccc1C(C)C | ||
| Standard InChI: InChI=1S/C12H18BNO3/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16)17/h4-9,16-17H,1-3H3,(H,14,15)/t9-/m1/s1 | ||
| HET Code: E08 | PubChem: 53320256 | |
| DrugBank: - | ChEMBL: CHEMBL1672905 | |
| Molecular Formula: C12H18BNO3 | Mol. Weight: 235.13797 | logP: 0.9403 |
| 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 | 12.28 | - | Boronic Acid |  |
Binding Affinity |
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