Non-prostanoid EP4 Agonist Structures for Inflammatory Bowel Disease

A 2026 study by Heidi L. Perez details the discovery and optimization of a novel chemotype of EP4 receptor agonists for treating inflammatory bowel disease. The dataset includes structural data from high-throughput screening and mutagenesis studies, leading to a profiled lead compound. It is published on figshare under a CC-BY-NC-4.0 license.

Use Cases

• Analyze the binding pose of lead compound 11a within the EP4 receptor's orthosteric PGE2 site using the provided PDB structures.
• Compare the structural features of the non-prostanoid agonist series against prostanoid ligands to understand selectivity.
• Use mutagenesis study data to identify key amino acid residues critical for EP4 agonist binding and activity.
• Correlate pharmacokinetic parameters from the mouse study with molecular descriptors derived from the compound structures.

Strengths

• Includes structural data from high-throughput screening and mutagenesis studies.
• Contains a profiled lead compound (11a) with in vivo efficacy data in a mouse IBD model.
• Provides computational modeling results on binding mechanisms.

Limitations

• The dataset is very small at 503.8 KB, indicating limited scope, likely a few molecular structures.
• Data is derived from a single study, limiting generalizability.
• No explicit row or column count is provided, obscuring the dataset's granularity.

Provenance

Source

Heidi L. Perez via figshare.

Collection Method

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

Time Range

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Freshness

Last updated in April 2026.

Geography

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