Ligand |
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| Ligand Name: 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride | ||
| Canonical SMILES: Oc1c(Cl)cc(cc1Cl)-c1nnc(o1)-c1cccc(c1)S(F)(=O)=O | ||
| Standard InChI: InChI=1S/C14H7Cl2FN2O4S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-2-1-3-9(4-7)24(17,21)22/h1-6,20H | ||
| HET Code: 0UA | PubChem: 136266605 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H7Cl2FN2O4S | Mol. Weight: 387.94876 | logP: 4.0742 |
| 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 | 75.09 | 10.55 | Sulfonyl Halide |  |
Binding Affinity |
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