Ligand |
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| Ligand Name: butylboronic acid | ||
| Canonical SMILES: OB(O)CCCC | ||
| Standard InChI: InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3 | ||
| HET Code: BUB | PubChem: 20479 | |
| DrugBank: DB02664 | ChEMBL: CHEMBL31962 | |
| Molecular Formula: C4H11BO2 | Mol. Weight: 102.08521 | logP: 0.2593 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 217 | C | 11.13 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.55 nM |
| BindingDB | Ki : 550000 nM |
| Binding MOAD | Ki : 550000 nM |