SDUY127: Bivalent SHP2 Inhibitor Structures and Potency Data

626.3 KB of structural data for a series of bivalent allosteric inhibitors targeting the SHP2 phosphatase for cancer treatment. The dataset includes molecular dynamics simulations and potency measurements, such as an IC50 of 16 nM for the lead compound SDUY127. It was authored by Chengchun Zhu and last updated on May 14, 2026.

Use Cases

• Training ML models for drug potency prediction based on bivalent inhibitor structural features.
• Validating molecular dynamics simulations of protein-ligand interactions for dual allosteric sites.
• Benchmarking new biochemical assays, like AlphaScreen-based methods, for confirming dual-pocket engagement.
• Designing next-generation phosphatase inhibitors using the described bivalent framework.

Strengths

• Includes specific potency metrics, such as an IC50 value of 16 nM for the lead compound.
• Describes a novel validation framework using site-specific biotinylated probes and AlphaScreen assays.
• Provides molecular dynamics simulation results confirming stable 1:1 stoichiometric binding.

Limitations

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

Provenance

Source

Chengchun Zhu

Collection Method

Likely contains results from synthetic chemistry, enzymatic inhibition assays, and computational simulations.

Freshness

Last updated 2026-05-14 19:05:30; freshness should be verified.