SDUY127: Bivalent SHP2 Inhibitor Structures for Cancer Treatment

SDUY127 is the first bivalent SHP2 inhibitor, demonstrating potent enzymatic inhibition with an IC50 of 16 nM. The dataset, authored by Chengchun Zhu and last updated in May 2026, contains molecular structure files for this novel compound designed to target two allosteric sites. It likely includes data from AlphaScreen assays and molecular dynamics simulations validating the dual-site engagement.

Use Cases

• Training predictive models for inhibitor potency based on bivalent molecular structures.
• Analyzing molecular dynamics trajectories to understand dual-site occupancy and stability.
• Benchmarking new SHP2-targeting compounds against the reported IC50 value of 16 nM.
• Developing assays for confirming allosteric pocket engagement in phosphatase targets.

Strengths

• Includes a specific, potent inhibitor (SDUY127) with a reported IC50 of 16 nM.
• Data is validated by multiple methods including AlphaScreen assays and molecular dynamics simulations.
• The work presents a novel framework for designing dual-site small-molecule modulators.

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 small in scale at 609.8 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Likely contains experimental and computational data generated during drug development.

Freshness

Last updated 2026-05-14 19:05:40; freshness should be verified.