Ligand |
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| Ligand Name: 3-nitrophenylboronic acid | ||
| Canonical SMILES: OB(O)c1cc([N+]([O-])=O)ccc1 | ||
| Standard InChI: InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H | ||
| HET Code: NPB | PubChem: 1677 | |
| DrugBank: DB02797 | ChEMBL: CHEMBL20945 | |
| Molecular Formula: C6H6BNO4 | Mol. Weight: 167.03899 | logP: -0.7254 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 83.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.31 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1700 nM |
| BindingDB | IC50 : 5000 nM , Ki : 1700 nM |