Nucleotide-Derived CD39 Inhibitors for Cancer Immunotherapy

88 purine nucleotides and analogs synthesized as competitive inhibitors of the ectonucleotidase CD39. 78 of these compounds are new, with the most potent inhibitor (PSB-24379) showing a Ki of 77.4 nM against CD39. The dataset, authored by Chunyang Bi and last updated in May 2026, contains structural data in PDB format.

Use Cases

• Structure-activity relationship analysis based on 88 synthesized purine nucleotide analogs.
• Molecular docking studies based on a human CD39 homology model mentioned in the description.
• Screening for dual-target inhibitors based on ancillary CD73 inhibition activity.
• Evaluating metabolic stability of drug candidates based on 8-substitution of the purine scaffold.

Strengths

• Contains 88 synthesized compounds, 78 of which are new chemical entities.
• Reports specific inhibitory constants (Ki), such as 77.4 nM for the lead compound.
• Includes experimental validation in cancer cell membranes and T cell assays.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data may reflect the specific experimental bias inherent to the source study.

Provenance

Source

figshare

Collection Method

Synthetic chemistry and biochemical assay.

Freshness

Last updated 2026-05-01 23:45:34; freshness should be verified.