SDUY127: Bivalent SHP2 Inhibitor Structures for Cancer Treatment

Chengchun Zhu published a dataset on figshare in May 2026 containing structural data for a series of bivalent allosteric inhibitors targeting the SHP2 phosphatase. The dataset includes the most potent compound, SDUY127, with an IC50 of 16 nM, representing a 3-fold improvement over parent compounds. Data files are in PDB format and total 60.1 MB.

Use Cases

• Analyze protein-ligand interactions based on molecular dynamics simulations of dual-site engagement.
• Train machine learning models for inhibitor potency prediction based on the IC50 values and structural features described.
• Validate computational docking methods using the confirmed dual allosteric pocket binding data.
• Design novel bivalent small molecules using the presented structural framework for phosphatase modulation.

Strengths

• Includes data for SDUY127, a compound with a specific enzymatic inhibition value (IC50 = 16 nM).
• Dataset size is 60.1 MB, indicating a substantial amount of structural data.
• Data is associated with a published research concept, including validation via AlphaScreen assays and molecular dynamics.

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 and computational bias inherent to the single research project described.

Provenance

Source

Chengchun Zhu

Collection Method

Likely contains structural data (PDB files) generated from molecular dynamics simulations and experimental validation of synthesized compounds.

Freshness

Last updated 2026-05-14 19:05:37; freshness should be verified.