Ligand |
||
 | ||
| Ligand Name: 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride | ||
| Canonical SMILES: Oc1c(Cl)cc(cc1Cl)-c1nnc(o1)-c1cc(ccc1Br)S(F)(=O)=O | ||
| Standard InChI: InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H | ||
| HET Code: 0UC | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H6BrCl2FN2O4S | Mol. Weight: 465.85928 | logP: 4.8367 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 3 | TPSA: 93.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 15 | A | 53.57 | 10.2 | Sulfonyl Halide |  |
Binding Affinity |
||
- |