Ligand |
||
 | ||
| Ligand Name: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride | ||
| Canonical SMILES: c1cnccc1CN(S(=O)(=O)c(cc2S(=O)(=O)F)ccc2)c(c3)ccc(c34)cc[nH]c4=O | ||
| Standard InChI: InChI=1S/C21H16FN3O5S2/c22-31(27,28)18-2-1-3-19(13-18)32(29,30)25(14-15-6-9-23-10-7-15)17-5-4-16-8-11-24-21(26)20(16)12-17/h1-13H,14H2,(H,24,26) | ||
| HET Code: EI9 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H16FN3O5S2 | Mol. Weight: 473.05154 | logP: 2.9768 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 117.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 162 | A | 61.84 | 6.91 | Sulfonyl Halide |  |
Binding Affinity |
||
- |