ACRALL – The Nicotinic Acetylcholine Receptor Allosteric Ligand Library (v1)

The nicotinic acetylcholine receptor allosteric ligand library ([ACRALL](https://ifm.chimie.unistra.fr/acrall)) is a public searchable database of allosteric ligands of the nicotinic acetylcholine receptor, a very relevant pharmacological target in the brain and the nervous system. Using automatic approaches, we have collected about 5000 small molecules from the literature with documented modulatory activity at the three most abundant receptor subtypes: the neuronal homomeric α7; the neuronal heteromeric α4β2; and the muscle-type receptor in both fetal (α1β1δγ) and adult (α1β1δε) form. The data was retrieved by searching for protein-ligand interactions in three popular drug banks (i.e., [ChEMBL](https://www.ebi.ac.uk/chembl/), [PubChem](https://pubchem.ncbi.nlm.nih.gov/), and [BindingDB](https://www.bindingdb.org/)) and applying filtering and mapping procedures to produce a self-consistent, curated database. The database provides quantitative information on the pharmacological attributes of the modulatory ligands in terms of potency, efficacy, and selectivity along with links to the relevant publications. In addition, an original structural annotation is given based on the topographical location of the ligand-binding site on the receptor to distinguish between orthosteric and allosteric ligands.