Ligand |
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| Ligand Name: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate | ||
| Canonical SMILES: CCc1ccc(cc1S(=O)(=O)F)C(=O)OC[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O2)n3cnc(c34)c(N)ncn4 | ||
| Standard InChI: InChI=1S/C19H20FN5O7S/c1-2-9-3-4-10(5-12(9)33(20,29)30)19(28)31-6-11-14(26)15(27)18(32-11)25-8-24-13-16(21)22-7-23-17(13)25/h3-5,7-8,11,14-15,18,26-27H,2,6H2,1H3,(H2,21,22,23)/t11-,14-,15-,18-/m1/s1 | ||
| HET Code: 9K8 | PubChem: 137348832 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H20FN5O7S | Mol. Weight: 481.10675 | logP: 0.1053 |
| HBD: 3 | HBA: 12 | |
| #Rotatable Bonds: 6 | TPSA: 179.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 514 | B | 62.72 | 9.07 | Sulfonyl Halide |  |
Binding Affinity |
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