SDUY127: Bivalent SHP2 Inhibitor Structures and Potency Data

Chengchun Zhu published a dataset on figshare in 2026 detailing the development of bivalent allosteric inhibitors targeting the SHP2 phosphatase for cancer treatment. The dataset includes molecular structures and experimental results for a series of inhibitors, with the lead compound SDUY127 showing an IC50 of 16 nM. It contains PDB files likely representing molecular structures used in simulations and validation assays.

Use Cases

• Training ML models for drug potency prediction based on IC50 values and molecular structures.
• Validating molecular docking and dynamics simulations using provided PDB structure files.
• Designing novel bivalent inhibitors by analyzing the framework for dual-site engagement described in the work.

Strengths

• Includes a specific, potent lead compound (SDUY127) with an IC50 of 16 nM.
• Describes a novel framework for designing dual-site small-molecule modulators of phosphatases.
• 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.
• The dataset is small (628.3 KB), indicating limited scope.

Provenance

Source

Chengchun Zhu

Collection Method

Experimental development and computational simulation, as described in the associated research.

Freshness

Last updated 2026-05-14 19:05:27; freshness should be verified.