Ligand |
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| Ligand Name: N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethenesulfonamide | ||
| Canonical SMILES: Oc1cc(Cl)c(Cl)cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C15H19Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h2,7-8,10,18-19,21H,1,3-6,9H2 | ||
| HET Code: 21C | PubChem: 89864135 | |
| DrugBank: - | ChEMBL: CHEMBL4289121 | |
| Molecular Formula: C15H19Cl2N3O4S | Mol. Weight: 407.04733 | logP: 2.1648 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 98.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 124.61 | 9.85 | Vinyl Sulfonyl |  |
Binding Affinity |
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