Ligand |
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| Ligand Name: 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate | ||
| Canonical SMILES: C#CCOCCOCCOCCOCCOc1ccc(cc1)-c2ccc(cc2)OS(=O)(=O)F | ||
| Standard InChI: InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2 | ||
| HET Code: YWZ | PubChem: 137350199 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H27FO8S | Mol. Weight: 482.14105 | logP: 3.0251 |
| HBD: 0 | HBA: 8 | |
| #Rotatable Bonds: 17 | TPSA: 89.52 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | TYR 134 | A | 10.36 | - | Sulfonyl Halide |  |
Binding Affinity |
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