Ligand |
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| Ligand Name: {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid | ||
| Canonical SMILES: OB(O)c1cccc(c1)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14) | ||
| HET Code: JW1 | PubChem: 2773228 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H16BNO4 | Mol. Weight: 237.11723 | logP: 0.7134 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 78.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 81 | A | 23.0 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 475000 nM |