X-ray Crystallography-Guided Discovery of a Potent Dual-Pocket SIRT5 Inhibitor

A 5.5 KB dataset from figshare contains experimental data on a novel SIRT5 inhibitor designed using X-ray cocrystal structures. Yingyi Jiang published the data in May 2026, detailing the inhibitor's IC50 of 0.29 μM and its effects on renal function and inflammation markers in mouse models of septic acute kidney injury.

Use Cases

• Train ML models to predict inhibitor potency based on structural features mentioned in the description.
• Analyze the relationship between SIRT5 inhibition and renal function biomarkers (BUN, SCr) from the experimental results.
• Correlate inflammatory cytokine levels (IL-6, MCP-1, TNF-α) with therapeutic outcomes in septic AKI models.
• Benchmark novel compound designs against the reported IC50 and in vivo efficacy data.

Strengths

• Dataset includes a specific IC50 value of 0.29 μM for the optimized inhibitor.
• Description details multiple in vivo efficacy endpoints: BUN, SCr, and histopathological damage.
• Mechanistic data on inflammatory markers (serum CRP, IL-6, MCP-1, TNF-α) is provided.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 5.5 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Likely contains experimental results from rational drug design and in vivo studies.

Freshness

Last updated 2026-05-17 21:03:25; freshness should be verified.