Structural Models for Simplified Glucocorticoid Receptor Antagonists

PDB files contain structural models for a series of piperazine-based glucocorticoid receptor antagonists. The data was published by author Lorna A. Duffy in April 2026 on the figshare platform. The dataset documents the discovery and optimization of compounds with in vivo activity.

Use Cases

• Analyze 3D protein-ligand interactions using the provided PDB structural models.
• Compare molecular scaffolds and binding poses of simplified piperazine-based antagonists.
• Use structural coordinates for in silico screening or molecular dynamics simulations.
• Validate computational docking predictions against experimentally derived antagonist structures.

Strengths

• Data is recent, with a last update in April 2026.
• Structures represent a focused series of optimized compounds with reported in vivo activity.
• PDB format is a standard for sharing atomic coordinate data in structural biology.

Limitations

• The dataset is very small at 305.2 KB, indicating limited scope with few structural files.
• No associated tabular data on compound properties, biological activity, or synthesis is provided.
• The provenance details for the experimental structure determination method are unspecified.

Provenance

Source

figshare, authored by Lorna A. Duffy.

Collection Method

Structural models from drug discovery and optimization research, method not detailed.

Time Range

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Freshness

Last updated 2026-04-07.

Geography

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