Ligand |
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| Ligand Name: (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID | ||
| Canonical SMILES: OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1 | ||
| HET Code: BJP | PubChem: 5287796 | |
| DrugBank: DB07466 | ChEMBL: CHEMBL1231369 | |
| Molecular Formula: C17H18BNO5 | Mol. Weight: 327.1278 | logP: 0.6668 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 106.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 13.05 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 5.9 nM |