Glucocorticoid Antagonist Molecular Structures for Simplified Scaffold Discovery

Development of Structurally Simplified, Non-azadecalin Glucocorticoid Antagonists which Demonstrate In Vivo Activity contains molecular structure data for a series of selective piperazine-based glucocorticoid receptor antagonists. The dataset includes structures for compounds progressed to in vivo proof of concept studies. Lorna A. Duffy published this data on figshare in April 2026.

Use Cases

• Analyze PDB structure files to compare molecular scaffolds of simplified antagonists versus relacorilant.
• Use 3D structural data to model protein-ligand interactions for key progressed compounds.
• Identify structural features in the piperazine-based series correlated with in vivo activity.

Strengths

• Data includes structures for compounds that reached in vivo proof of concept studies.
• Published under a specific open license (CC-BY-NC-4.0).

Limitations

• Dataset is very small at 306.1 KB, indicating limited scope and likely few structures.
• No explicit row or sample count provided, limiting assessment of comprehensiveness.

Provenance

Source

Lorna A. Duffy via figshare.

Collection Method

Discovery and optimization from a medicinal chemistry program, utilizing learnings from relacorilant.

Time Range

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Freshness

Last updated April 2026.

Geography

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