Ligand |
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| Ligand Name: (3,5-di-tert-butylphenyl)boronic acid | ||
| Canonical SMILES: OB(O)c1cc(C(C)(C)C)cc(c1)C(C)(C)C | ||
| Standard InChI: InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3 | ||
| HET Code: 25N | PubChem: 11470330 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H23BO2 | Mol. Weight: 234.17911 | logP: 1.9614 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.74 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 3200 nM |