Ligand |
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| Ligand Name: DIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON | ||
| Canonical SMILES: OB(O)CNC(=O)c1ccccc1[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C8H9BN2O5/c12-8(10-5-9(13)14)6-3-1-2-4-7(6)11(15)16/h1-4,13-14H,5H2,(H,10,12) | ||
| HET Code: ZA3 | PubChem: 66561495 | |
| DrugBank: - | ChEMBL: CHEMBL2035292 | |
| Molecular Formula: C8H9BN2O5 | Mol. Weight: 224.06046 | logP: -0.6634 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 112.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 410 | B | 0.26 | - | Boronic Acid |  |
| Composite Reaction | SER 298 | B | 24.07 | - | Boronic Acid | |
| Composite Reaction | SER 49 | B | 16.71 | - | Boronic Acid | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 360 nM |