Molecular Structures for Simplified Glucocorticoid Receptor Antagonists

Molecular structure data for a series of piperazine-based glucocorticoid receptor antagonists developed as potential treatments for conditions like Cushing's syndrome and diabetes. The dataset contains 3D structural models in PDB format, published by author Lorna A. Duffy in April 2026. The file size is 305.4 KB.

Use Cases

• Analyze 3D binding poses of simplified piperazine-based antagonists against the glucocorticoid receptor.
• Compare molecular geometries of key progressed compounds to the reference compound relacorilant (CORT125134).
• Perform virtual screening or docking studies using the provided antagonist structures as queries or templates.
• Study scaffold simplification strategies by examining bond lengths, angles, and torsions in the PDB files.

Strengths

• Includes structural data for 3 key compounds progressed to in vivo proof-of-concept studies.
• Provides 3D coordinates in the standardized PDB format, enabling immediate structural analysis.

Limitations

• The dataset is very small at 305.4 KB, indicating a limited number of molecular structures.
• No associated biological activity data (e.g., IC50 values) or synthesis details are provided with the structures.
• The structural scope is limited to a specific series of piperazine-based antagonists, not a broad chemical library.

Provenance

Source

figshare, authored by Lorna A. Duffy.

Collection Method

Reported from a drug discovery and optimization project, likely derived from computational modeling or crystallography.

Time Range

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Freshness

Last updated in April 2026.

Geography

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