Ligand |
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| Ligand Name: (1R)-1-Phenylacetamido-2-(3-carboxyphenyl)ethylboronic acid | ||
| Canonical SMILES: CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O | ||
| Standard InChI: InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1 | ||
| HET Code: BJI | PubChem: 5287795 | |
| DrugBank: DB02614 | ChEMBL: CHEMBL1231367 | |
| Molecular Formula: C11H14BNO5 | Mol. Weight: 251.0965 | logP: -0.556 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 106.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 10.85 | - | Boronic Acid |  |
Binding Affinity |
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