Ligand |
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| Ligand Name: N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl]piperidin-4-yl}ethenesulfonamide | ||
| Canonical SMILES: n1snc(c12)c(Cl)cc(Cl)c2NCC(=O)N3CCC(CC3)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C15H17Cl2N5O3S2/c1-2-27(24,25)21-9-3-5-22(6-4-9)12(23)8-18-13-10(16)7-11(17)14-15(13)20-26-19-14/h2,7,9,18,21H,1,3-6,8H2 | ||
| HET Code: 21S | PubChem: 89864134 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H17Cl2N5O3S2 | Mol. Weight: 449.01498 | logP: 2.4639 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 104.29 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 125.03 | 10.03 | Vinyl Sulfonyl |  |
Binding Affinity |
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