Ligand |
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| Ligand Name: 17(S)-3-((3-((6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)methyl)piperidin-1-yl)methyl)benzene-1-sulfonyl fluoride | ||
| Canonical SMILES: Nc1ncnc2n(C[C@H]3CCCN(Cc4cccc(c4)S(F)(=O)=O)C3)c(Sc3cc4OCOc4cc3I)nc12 | ||
| Standard InChI: InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1 | ||
| HET Code: Q2A | PubChem: 145925617 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C25H24FIN6O4S2 | Mol. Weight: 682.0329 | logP: 4.4634 |
| HBD: 1 | HBA: 11 | |
| #Rotatable Bonds: 7 | TPSA: 125.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 58 | A | 107.2 | 9.7 | Sulfonyl Halide |  |
Binding Affinity |
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