Dual-Target TGR5 Agonist and SSTR5 Antagonist Molecule Structures

A 2026 study by Chuhua Song presents 3D molecular structures for a series of rationally designed small molecules targeting TGR5 and SSTR5 receptors. The dataset includes PDB files for compounds, such as compound 19, which demonstrated potent in vitro activity. It was published on figshare in April 2026.

Use Cases

• Analyze the binding pose of compound 19 within TGR5 and SSTR5 receptor models using PDB structure files.
• Compare the 3D conformations of synthesized compounds to identify structural features correlating with balanced dual-target activity.
• Use the molecular structures as a starting point for virtual screening or molecular dynamics simulations to optimize physicochemical properties.

Strengths

• Includes specific potency data for lead compound 19 (hTGR5 EC50 = 5.91 nM; hSSTR5 IC50 = 4.37 nM).
• Provides 3D structural data in the standardized PDB format for computational analysis.

Limitations

• The dataset is very small at 346.9 KB, indicating a limited number of molecular structures.
• The description notes the series displays suboptimal physicochemical and metabolic properties, suggesting potential limitations for direct drug development.

Provenance

Source

figshare, uploaded by author Chuhua Song.

Collection Method

Rational design and synthesis of small molecules, followed by in vitro and in vivo pharmacological testing.

Time Range

Study published in 2026.

Freshness

Published in April 2026.