Ligand |
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| Ligand Name: N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethenesulfonamide | ||
| Canonical SMILES: Clc1ccc(c(Cl)c1)OCC(=O)N2CCC(CC2)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C15H18Cl2N2O4S/c1-2-24(21,22)18-12-5-7-19(8-6-12)15(20)10-23-14-4-3-11(16)9-13(14)17/h2-4,9,12,18H,1,5-8,10H2 | ||
| HET Code: 21M | PubChem: 71815887 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H18Cl2N2O4S | Mol. Weight: 392.03644 | logP: 2.4261 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 75.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 125.98 | 9.84 | Vinyl Sulfonyl |  |
Binding Affinity |
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