Ligand |
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| Ligand Name: 4-(Ethyl(methyl)carbamoyl)phenyl boronic acid | ||
| Canonical SMILES: OB(O)c1ccc(cc1)C(=O)N(C)CC | ||
| Standard InChI: InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3 | ||
| HET Code: U2Y | PubChem: 44119832 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H14BNO3 | Mol. Weight: 207.10667 | logP: -0.5417 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 60.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 88 | A | 18.53 | - | Boronic Acid |  |
Binding Affinity |
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- |