Ligand |
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| Ligand Name: hexadecane sulfonyl fluoride | ||
| Canonical SMILES: CCCCCCCCCCCCCCCCS(F)(=O)=O | ||
| Standard InChI: InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 | ||
| HET Code: HDS | PubChem: 3572 | |
| DrugBank: DB02035 | ChEMBL: CHEMBL94809 | |
| Molecular Formula: C16H33FO2S | Mol. Weight: 308.21854 | logP: 5.767 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 15 | TPSA: 34.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | SER 115 | A | 13.05 | - | Sulfonyl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 125000 nM |