Database Release 2022.3

The latest release of the IUPHAR/BPS Guide to Pharmacology database was made on 13th October 2022. This database release is version 2022.3, and is the third release this year. The following blog post gives details of the key content updates and website changes. GtoPdb now contains:

  • 3,007 human targets, 1,627 of which have curated quantitative ligand interactions.
  • 11,532 ligands, 8,517 of which have curated quantitative target interactions.
  • 1,782 approved drugs, 1,057 with curated quantitative interactions.
  • Clinical use summaries for over 3,227 ligands of which 1,774 are approved drugs.

New ligands

For this release we can announce the inclusion of new ligand entries for chemical structures that have been revealed during recent ‘first disclosure’ sessions at scientific conferences. For those structures that meet our inclusion criteria, we have curated details of any clinical studies, or intended therapeutic use for these new entries, and included quantitative interaction data where we have been able to find it, as well as any source references.

ACS, Chicago Aug 2022
Name Ligand ID MMOA
evixapodlin/GS-4224 11684 oral small molecule PD-L1 inhib
compound 17 12152 oral MRGPRX2 antagonist
FLX475 12153 oral CCR4 antagonist
mitiperstat/AZD4831 12154 MPO inhibitor
NDI-034858 12155 TYK2-selective kinase inhibitor
onfasprodil 12156 NR2B (GluN2B; GRIN2B)-selective negative allosteric modulator
GLPG3970 12157 SIK2/3 inhibitor
PF-07258669 12158 MC4R antagonist
EFMC-ISMC, Nice Sep 2022
vicasinabin/RG7774 11890 oral CB2R agonist
compound 22 [WO2019141694A1] 12181 inhaled PI4KB inhibitor

New COVID-19 drug targets

2 new targets have been added, including interactions with small molecule modulators:

A host enzyme: phosphodiesterase 12 (PDE12); Two tool compounds have been added, compound 1 [PMID: 26055709] and compound 3 [PMID: 26055709], and we are awaiting disclosure of two lead compound structures that were reported in a bioRxiv preprint in Sept 2022

A coronavirus protein: Non-structural protein 15 (aka endoribonuclease NendoU). Two allosteric inhibitors have been reported, FUZS-5 (Ligand ID 12200) and LIZA-7 (Ligand ID 12199). The docking positions of these compounds within nsp15 have been determined by X-ray crystallography We have included tipiracil (8696) in the inhibitors table as it has also demonstrated some activity against SARS-CoV-2 nsp15.

Antibacterial Ligands

As part of our continuing collaboration with AntibioticDB and GARDP we now have 351 curated antibacterial ligands in the Guide to PHARMACOLOGY.

Website Updates

Our chemical structure search now uses the Chemistry Development Kit (CDK) to power the similarity search. The Chemistry Development Kit (CDK) is a collection of free and open-source modular Java libraries for processing chemical information.

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Posted in Database updates, Technical

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