Ligand |
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| Ligand Name: N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethenesulfonamide | ||
| Canonical SMILES: COc1cc(Cl)c(I)cc1NCC(=O)N2CCC(CC2)NS(=O)(=O)C=C | ||
| Standard InChI: InChI=1S/C16H21ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h3,8-9,11,19-20H,1,4-7,10H2,2H3 | ||
| HET Code: 21F | PubChem: 71761630 | |
| DrugBank: - | ChEMBL: CHEMBL4278453 | |
| Molecular Formula: C16H21ClIN3O4S | Mol. Weight: 512.9986 | logP: 2.419 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 87.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | B | 119.86 | 10.01 | Vinyl Sulfonyl |  |
Binding Affinity |
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