Ligand |
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| Ligand Name: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride | ||
| Canonical SMILES: N#Cc(cc1)ccc1CN(S(=O)(=O)c(cc2S(=O)(=O)F)ccc2)c(c3)ccc(c34)cc[nH]c4=O | ||
| Standard InChI: InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28) | ||
| HET Code: EI8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H16FN3O5S2 | Mol. Weight: 497.05154 | logP: 3.45348 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 128.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 162 | A | 38.28 | 6.25 | Sulfonyl Halide |  |
Binding Affinity |
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