TABLE 2.
GPCR databases with relevance in drug discovery
| Database (source) | GPCR specialized | Description | μ-OR ligands included |
|---|---|---|---|
| GLASS GPCR (http://zhanglab.ccmb.med.umich.edu/GLASS/) | Yes | GPCR-Ligand Association (GLASS) is a manually curated repository for experimentally validated GPCR-ligand interactions. Retrieves information from literature and public databases. Developed and maintained by the Zhang Lab at the University of Michigan, USA | ~5800 active molecules, different in vitro assays |
| GLIDA: GPCR-Ligand (http://pharminfo.pharm.kyoto-u.ac.jp/services/glida/) | Yes | Database with information about both GPCRs and their known ligands. Enterable either by GPCR search or ligand search. Data are not available to batch-download. Maintained by the PharmacoInformatics Laboratory, Kyoto University | 235 agonists, 36 antagonists |
| GDD: GPCR Decoy (http://cavasotto-lab.net/Databases/GDD/) | Yes | A database created to help with GPCR docking simulations, along with the GPCR Ligand Library (GLL). For each ligand in GLL, there are 39 decoys from ZINC ensuring physical similarity of six properties, but structural dissimilarity. Provided by the Claudio N. Cavasotto Lab of the Instituto de Biomedicina de Buenos Aires- Max Planck Society Partner (IBioBA-MPSP) | Agonists: 140 molecules and 5460 decoys; antagonists: 27 compounds and 1053 decoys |
| PubChem (https://pubchem.ncbi.nlm.nih.gov/) | No | Contains biological information of small molecules (>2 000 000 compounds), retrieving data from more than 10 000 targets; it is organized as three linked databases (Substance, Compound and BioAssay) within the Entrez information retrieval system of the NCBI | ~400 active compounds, different in vitro assays |
| ChemBL (www.ebi.ac.uk/chembl/) | No | Bioactive drug-like small molecules (>2 000 000); includes 2D structures, calculated properties, and abstracted bioactivities (binding constants, pharmacology, and ADMET data). It is an easy-to-access database; searches can be defined by target (>11 000 targets) and browsed by activity type (EC50, Ki IC50, etc.). | ~6000 compounds assessed in human, rat, guinea pig, and mouse |
| IUPHAR/BPS Guide to pharmacology (www.guidetopharmacology.org/) | No | Provides quantitative information about drug targets, approved drugs, and experimental molecules of those targets. Depicts detailed data on targets. Created from a collaboration between The British Pharmacological Society (BPS) and the International Union of Basic and Clinical Pharmacology (IUPHAR) | 97 agonists, antagonists and allosteric modulators |