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 3-fluorosulfonylbenzoate | ||
| Canonical SMILES: O=S(=O)(F)c1cc(ccc1)C(=O)OC[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O2)n3cnc(c34)c(N)ncn4 | ||
| Standard InChI: InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 | ||
| HET Code: 9K5 | PubChem: 15124200 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H16FN5O7S | Mol. Weight: 453.07544 | logP: -0.4571 |
| HBD: 3 | HBA: 12 | |
| #Rotatable Bonds: 5 | TPSA: 179.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | LYS 514 | A | 43.75 | 8.46 | Sulfonyl Halide |  |
Binding Affinity |
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