GraLL

The first database of 218 allosteric modulators of one synaptic receptor with structural annotation.

The Glycine Receptor Allosteric Ligand Library (GRALL) is the first database of allosteric modulators of a synaptic receptor with structural annotation.

• GRALL offers a collection of 218 unique chemical entities with documented modulatory activities at homomeric glycine receptors α1 and α3.
• The collection includes agonists, antagonists, positive and negative allosteric modulators and a number of experimentally inactive compounds.
• For each molecular entry, GRALL provides information on the chemical structure, the direction of modulation, the potency, the 3D molecular structure and quantum-mechanical charges.
• A large fraction of modulators comes with a structural annotation of their ligand-binding site on the receptor, which provides a stringent benchmark to develop in silico strategies for allosteric drug design.

This type of annotation, which is currently missing in other drug banks, is expected to improve the predictivity of in-silico methodologies for allosteric drug design and boost the development of conformation-based pharmacological approaches.

Screenshot from the GRALL website. Glycine receptor’s modulators are displayed as rows in a table. For each compound, the chemical name, the 2D structure, the isomeric SMILES, the family, the binding site and activity data are given.