Molecular Structures of Simplified Glucocorticoid Receptor Antagonists

PDB files contain molecular structures for a series of piperazine-based glucocorticoid receptor antagonists. The dataset, 305.6 KB in size, was contributed by author Lorna A. Duffy and last updated in April 2026. It documents compounds developed as simplified scaffolds derived from the discovery of relacorilant.

Use Cases

• Analyze 3D atomic coordinates and bond lengths to understand the simplified scaffold's conformation compared to azadecalin-based antagonists.
• Use molecular structure data for in silico screening to predict binding affinity to the glucocorticoid receptor.
• Compare structural features of the three key compounds progressed to in vivo studies to correlate with biological activity.

Strengths

• Contains experimentally determined or modeled 3D molecular structures in the standard PDB format.
• Focuses on a specific, optimized series of piperazine-based compounds with reported in vivo activity.

Limitations

• The dataset is very small at 305.6 KB, indicating a limited number of molecular structures.
• No quantitative biological assay data (e.g., IC50 values) or associated tabular data is provided with the structures.
• The exact number of compound structures (rows) is unknown.

Provenance

Source

Figshare, contributed by Lorna A. Duffy.

Collection Method

Reported from a drug discovery and optimization project, likely involving molecular modeling and synthesis.

Time Range

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Freshness

Last updated in April 2026.

Geography

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