Ligand |
||
 | ||
| Ligand Name: N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethenesulfonamide | ||
| Canonical SMILES: Clc1ccc(c(Cl)c1)NCC(=O)N2CCC(CC2)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C15H19Cl2N3O3S/c1-2-24(22,23)19-12-5-7-20(8-6-12)15(21)10-18-14-4-3-11(16)9-13(14)17/h2-4,9,12,18-19H,1,5-8,10H2 | ||
| HET Code: 21K | PubChem: 89864091 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H19Cl2N3O3S | Mol. Weight: 391.05243 | logP: 2.4592 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 78.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 122.78 | 9.62 | Vinyl Sulfonyl |  |
Binding Affinity |
||
- |