Ligand |
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| Ligand Name: N-(2-{2-[(6-chlorohexyl)oxy]ethoxy}ethyl)-2-[N-methyl-7-(methylamino)-2,1,3-benzoxadiazole-4-sulfonamido]acetamide | ||
| Canonical SMILES: CNc1ccc(c(c12)non2)S(=O)(=O)N(C)CC(=O)NCCOCCOCCCCCCCl | ||
| Standard InChI: InChI=1S/C20H32ClN5O6S/c1-22-16-7-8-17(20-19(16)24-32-25-20)33(28,29)26(2)15-18(27)23-10-12-31-14-13-30-11-6-4-3-5-9-21/h7-8,22H,3-6,9-15H2,1-2H3,(H,23,27) | ||
| HET Code: 9FM | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H32ClN5O6S | Mol. Weight: 505.17618 | logP: 1.8336 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 17 | TPSA: 135.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 105 | A | 11.43 | 9.34 | Alkyl Halide |  |
Binding Affinity |
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