Ligand |
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| Ligand Name: (1R)-1-Acetamido-2-(3-carboxy-2-hydroxyphenyl)ethylboronic acid | ||
| Canonical SMILES: CC(=O)N[C@@H](Cc1cccc(C(O)=O)c1O)B(O)O | ||
| Standard InChI: InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1 | ||
| HET Code: BJH | PubChem: 5287794 | |
| DrugBank: DB07464 | ChEMBL: CHEMBL1231366 | |
| Molecular Formula: C11H14BNO6 | Mol. Weight: 267.09143 | logP: -0.8504 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 127.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 11.46 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 13 nM |