SDUY127: Bivalent SHP2 Inhibitor Molecular Structure Data

Chengchun Zhu published molecular structure data for a novel bivalent SHP2 inhibitor named SDUY127 on figshare in 2026. The dataset includes PDB files likely containing the 3D coordinates of the inhibitor bound to its target. This work demonstrates a framework for designing dual-site small-molecule modulators of phosphatases for cancer treatment.

Use Cases

• Analyze the binding mode of a bivalent inhibitor based on the described dual engagement of tunnel and latch sites.
• Validate molecular dynamics simulation results based on the described stable 1:1 stoichiometry occupancy.
• Compare inhibitor potency based on the reported IC50 value of 16 nM.
• Design new bivalent compounds based on the described framework for linking distinct allosteric ligands.

Strengths

• Includes a specific, potent inhibitor candidate (SDUY127) with a reported enzymatic inhibition IC50 of 16 nM.
• Describes a novel framework for designing and validating dual-site small-molecule modulators.

Limitations

• Dataset size is very small at 609.3 KB, indicating limited scope.
• Row count and column-level documentation are absent; field semantics must be inferred after download.
• Data may reflect the specific experimental and computational bias inherent to the single research project.

Provenance

Source

figshare

Collection Method

Likely generated from molecular dynamics simulations and experimental assays described in the associated research.

Freshness

Last updated 2026-05-14 19:05:38; freshness should be verified.