Ligand |
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| Ligand Name: 3-(((3-(6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)propyl)amino)methyl)benzene-1-sulfonyl fluoride | ||
| Canonical SMILES: Nc1ncnc2n(CCCNCc3cccc(c3)S(F)(=O)=O)c(Sc3cc4OCOc4cc3I)nc12 | ||
| Standard InChI: InChI=1S/C22H20FIN6O4S2/c23-36(31,32)14-4-1-3-13(7-14)10-26-5-2-6-30-21-19(20(25)27-11-28-21)29-22(30)35-18-9-17-16(8-15(18)24)33-12-34-17/h1,3-4,7-9,11,26H,2,5-6,10,12H2,(H2,25,27,28) | ||
| HET Code: Q2J | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H20FIN6O4S2 | Mol. Weight: 642.00165 | logP: 3.7311 |
| HBD: 2 | HBA: 11 | |
| #Rotatable Bonds: 9 | TPSA: 134.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 58 | A | 111.72 | 9.76 | Sulfonyl Halide |  |
Binding Affinity |
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