Ligand |
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| Ligand Name: tert-butyl (1-hydroxy-1,3-dihydro-2,1-benzoxaborol-6-yl)carbamate | ||
| Canonical SMILES: C1OB(O)c(c12)cc(cc2)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C12H16BNO4/c1-12(2,3)18-11(15)14-9-5-4-8-7-17-13(16)10(8)6-9/h4-6,16H,7H2,1-3H3,(H,14,15) | ||
| HET Code: J4W | PubChem: 44119625 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H16BNO4 | Mol. Weight: 249.11723 | logP: 1.2513 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 67.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 81 | A | 23.47 | - | Boronic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 28300 nM |