Ligand |
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| Ligand Name: N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]acetyl}piperidin-4-yl)ethenesulfonamide | ||
| Canonical SMILES: CC(O1)(C)Oc(c12)c(Cl)cc(Cl)c2OCC(=O)N3CCC(CC3)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C18H22Cl2N2O6S/c1-4-29(24,25)21-11-5-7-22(8-6-11)14(23)10-26-15-12(19)9-13(20)16-17(15)28-18(2,3)27-16/h4,9,11,21H,1,5-8,10H2,2-3H3 | ||
| HET Code: 21J | PubChem: 71815892 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H22Cl2N2O6S | Mol. Weight: 464.05756 | logP: 2.9334 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 94.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 126.87 | 9.91 | Vinyl Sulfonyl |  |
Binding Affinity |
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