EP4 Agonist Molecular Structures for Inflammatory Bowel Disease Treatment

A 504.0 KB dataset containing molecular structure data for a series of non-prostanoid EP4 agonists. Heidi L. Perez published this data in 2026, detailing compounds discovered through high-throughput screening and optimized via structure-activity relationship studies. The dataset includes the lead compound 11a, which was profiled in mouse pharmacokinetic and efficacy models.

Use Cases

• Analyze the 3D protein-ligand complex structure of lead compound 11a bound to the EP4 receptor. Perform computational modeling to study orthosteric binding at the PGE2 site. Compare molecular features across the agonist series to understand structure-activity relationships. Use the PDB file for molecular docking studies to predict binding affinity of new analogs. Investigate the structural differentiation of these agonists from prostanoid compounds.

Strengths

• Includes data on a lead compound (11a) validated in a mouse model of inflammatory bowel disease.
• Provides structural insights from high-throughput mutagenesis studies and computational modeling.
• Data is recent, published in April 2026.

Limitations

• The dataset is very small at 504.0 KB, indicating limited scope, likely a single or few molecular structures.
• No explicit row or column data is provided, limiting quantitative analysis.
• Data is derived from mouse models, with uncertain direct translatability to human biology.

Provenance

Source

Heidi L. Perez via figshare.

Collection Method

Generated through high-throughput screening, structure-activity relationship studies, and computational modeling.

Freshness

Last updated on 2026-04-03.