Non-prostanoid EP4 Agonist Structures for Inflammatory Bowel Disease Treatment

Heidi L. Perez published molecular structure data for a series of non-prostanoid EP4 receptor agonists. The dataset includes the optimized lead compound 11a, which was profiled in mouse pharmacokinetic and IBD efficacy studies. The data was last updated in April 2026.

Use Cases

• Analyze the 3D molecular structure of lead compound 11a from the provided PDB file for docking studies.
• Study the structural features of non-prostanoid EP4 agonists that differentiate them from prostanoids.
• Use the structural data to support computational modeling of orthosteric binding to the PGE2 site in the EP4 receptor.
• Investigate the molecular basis for the selectivity of the discovered chemotype for the EP4 receptor.

Strengths

• Includes structural data for a lead compound (11a) with demonstrated efficacy in a mouse IBD model.
• Data is associated with a high-throughput screening campaign and subsequent structure-activity relationship optimization.

Limitations

• Dataset is very small at 504.2 KB, likely containing only a few molecular structures.
• No experimental data (e.g., binding affinities, pharmacokinetic parameters) is provided in a structured, machine-readable format.

Provenance

Source

Heidi L. Perez via figshare.

Collection Method

Generated through high-throughput screening, SAR studies, and computational modeling.

Freshness

Last updated in April 2026.