ELIXIR all Hands, Lisbon, June 2019

1. 3. Searching for targets and ligands
2. Current database content
8. References
1
Centre for Discovery Brain Sciences, University of Edinburgh, Edinburgh, UK. 2
School of Life Sciences, University of Nottingham Medical School, Nottingham, UK. 3
Experimental Medicine and
Immunotherapeutics, University of Cambridge, Cambridge. 4
Spedding Research Solutions SAS, Le Vesinet, France. * The International Union of Basic and Clinical Pharmacology Committee on
Receptor Nomenclature and Drug Classification.
The IUPHAR/BPS Guide to PHARMACOLOGY
1. Introduction
The IUPHAR/BPS Guide to PHARMACOLOGY (GtoPdb) is an open, expert-driven database of
pharmacological targets and the substances that act on them [1]. It is a joint initiative between
the British Pharmacological Society (BPS) and the International Union of Basic and Clinical
Pharmacology (IUPHAR), which aims to cover the human targets of licensed drugs and other
likely targets of future therapeutics.
The information is presented at two levels:
1. Overviews of the key properties, selective ligands and further reading for a wide range of
human biological targets, which forms the basis for the Concise Guide to PHARMACOLOGY
(CGTP) [2].
2. Detailed pharmacological, functional and clinical information for a subset of important
targets.
All data are curated from the primary literature by an international network of 500 experts in
96 subcommittees of the IUPHAR Committee on Receptor Nomenclature and Drug
Classification (NC-IUPHAR).
~1,700 established or potential data-supported drug targets
~1,100 additional related proteins
Across several target classes: GPCRs, NHRs, Enzymes, Ion-Channels, Catalytic Receptors,
Transporter and other protein targets
Various search tools are available to find targets and ligands by name, ID, reference, chemical
structure similarity, or BLAST sequence search. A new Pharmacology Search Tool (Fig. 2) allows
users to upload lists of protein IDs and find ligands that modulate them, from both the GtoPdb
and ChEMBL [3] databases.
1. Harding SD, et al. (2018). Nucl. Acids Res. 46 (Issue D1): D1091-D1106.
2. Alexander SPH, et al. (2017). Br J Pharmacol. 174 (Suppl 1): S1-S446.
3. Bento AP, et al. (2014). Nucl. Acids Res. 42 (Database Issue): D1083-D1090.
4. Harding SD, et al. (2018). Nat Rev Immunol. Web Watch: https://doi.org/10.1038/s41577-018-0079-2
5. Medicines for Malaria Venture https://www.mmv.org/
In addition, for a “how-to” guide on using GtoPdb see: Sharman JL, et al. (2018) Curr Protoc Bioinformatics. 61: 1.34.1-1.34.46.
5. IUPHAR Guide to Immunopharmacology
Launched in October 2018, the Wellcome Trust-funded IUPHAR Guide to Immunopharmacology
(GtoImmuPdb; www.guidetoimmunopharmacology.org) extends the information stored about
drug targets by associating them with processes, cell types and disease of relevance to
immunology.
Providing a knowledge base that, for the first time, connects immunology with pharmacology [4].
Christopher Southan1
, Simon D. Harding1
, Jane F. Armstrong1
, Elena Faccenda1
, Adam J. Pawson1
, Stephen P.H. Alexander2
,
Anthony P. Davenport3
, Michael Spedding4
, Jamie A. Davies1
and NC-IUPHAR*
6. IUPHAR/MMV Guide to Malaria Pharmacology
www.guidetopharmacology.org enquiries@guidetopharmacology.org @GuidetoPHARM
4. Comparing ligand affinity across species
Ligand activity graphs provide a quick way to visualise affinity at different targets and across
species. Box plots (Fig. 2A) summarise standardised activity data from GtoPdb and ChEMBL [3].
Individual data points, assay details and references are provided in an accompanying table (Fig.
2B).
Figure 2. Chart and table showing palosuran activity at human and rat UT receptors.
A
B
7. Downloading data
Data are available to download in various formats:
• Lists of targets, ligands and interactions in CSV format
• REST web services for computational access to data in JSON format
• SQL database dump files
• Interaction data are now available in RDF format for semantic integration
~9,400 ligands, over 7,000 with quantitative interaction data
Includes experimental compounds, labelled ligands,
antibodies, peptides, natural products and inorganic
chemicals
> 1,300 approved drugs, >800 with quantitative interaction
data
Figure 1. (A) Pharmacology Search Tool with
searching restricted to 3 interactions per
target. (B) Results show activity data
summarised from GtoPdb and ChEMBL.
Results from searches can be downloaded
as a CSV file by clicking the Download
button in the top right.

540 targets and over 1,000 ligands of relevance to
immunopharmacology.

700 associations between ligands and disease

3,000 target to immuno process associations

300 target to cell type associations
This expert curation seeks to bring the most valuable
pharmacological data into the hands of immunology
researchers, facilitating the crossover of their research
into drug discovery and therapeutics
A
B
We especially thank all contributors, collaborators and NC-IUPHAR members
Since October 2017, collaboration between IUPHAR and Medicines for Malaria
Venture (MMV) [5] to curate antimalarial compounds and Plasmodium molecular
targets for approved drugs.
To provide optimised access to GtoPdb data for the malaria research community.
Key Features
• Provides a unique access point to the
antimalarial information in our expert-curated
database
• Designed in consultation with malaria
researchers to provide tailored routes into
browsing the antimalarial data
• New customised views of the data have been
developed that include parasite lifecycle stage
and target species activity (shown below)
Currently there are 57 antimalarial ligands
curated in the database, covering 25 Plasmodium
molecular targets.
We submit all our curated antimalarial
compounds, that include approved drugs, clinical
candidates and research leads, to PubChem
where they acquire GtoPdb-specific Substance
Identifiers (SIDs). These currently merge into 57
Compound Identifiers (CIDs) that are fully
searchable in PubChem.