Dual-Target TGR5 Agonist and SSTR5 Antagonist Molecular Structures

PDB files contain molecular structures for a series of rationally designed small molecules targeting TGR5 and SSTR5. The dataset includes the potent compound 19, with reported in vitro activity values. Chuhua Song authored this dataset, which was last updated in April 2026.

Use Cases

• Analyze the 3D molecular structure of compound 19 to understand its binding conformation for TGR5 agonism and SSTR5 antagonism.
• Use the PDB files for molecular docking simulations to predict binding affinities to the TGR5 and SSTR5 receptor targets.
• Compare the structural features across the series of dual-target molecules to correlate with the reported EC50 and IC50 activity data.
• Perform structure-based virtual screening by using the provided molecular structures as queries or templates for similar compounds.

Strengths

• Dataset provides specific in vitro activity metrics for lead compound 19 (hTGR5 EC50 = 5.91 nM; hSSTR5 IC50 = 4.37 nM).
• Structures are derived from a rational design strategy guided by a clear biological hypothesis for treating metabolic disorders.

Limitations

• The dataset is very small at 497.2 KB, containing only a limited series of designed compounds.
• No explicit column or sample data is provided, limiting quantitative analysis beyond structural inspection.
• The series is noted to have suboptimal physicochemical and metabolic properties, which may limit direct applicability.

Provenance

Source

Chuhua Song via figshare.

Collection Method

Rational design and synthesis of small molecules, with structures likely determined computationally or via crystallography.

Freshness

Last updated in April 2026, indicating recent publication.