Ligand |
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| Ligand Name: 2-FLUOROBENZAMIDOMETHYLBORONIC ACID | ||
| Canonical SMILES: OB(O)CNC(=O)c1c(F)cccc1 | ||
| Standard InChI: InChI=1S/C8H9BFNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12) | ||
| HET Code: ZA4 | PubChem: 70694336 | |
| DrugBank: - | ChEMBL: CHEMBL2035291 | |
| Molecular Formula: C8H9BFNO3 | Mol. Weight: 197.06595 | logP: -0.4325 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 460 | A | 9.32 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 16000 nM |