Ligand |
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| Ligand Name: N-(6-chlorohexyl)-2-[N-methyl-7-(dimethylamino)-2,1,3-benzothiadiazole-4-sulfonamido]acetamide | ||
| Canonical SMILES: CN(C)c1ccc(c(c12)nsn2)S(=O)(=O)N(C)CC(=O)NCCCCCCCl | ||
| Standard InChI: InChI=1S/C17H26ClN5O3S2/c1-22(2)13-8-9-14(17-16(13)20-27-21-17)28(25,26)23(3)12-15(24)19-11-7-5-4-6-10-18/h8-9H,4-7,10-12H2,1-3H3,(H,19,24) | ||
| HET Code: 8PM | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H26ClN5O3S2 | Mol. Weight: 447.11655 | logP: 2.2932 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 95.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 106 | A | 11.31 | 9.54 | Alkyl Halide |  |
Binding Affinity |
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