GPCR Library

Designed for discovery of new GPCR ligands

54 080 compounds

G protein coupled-receptors (GPCRs) are to date the most successful family of druggable targets in modern Drug Discovery. More than 1/3 of all approved drugs target GPCRs.

 

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We have carefully selected 54 080 diverse compounds specifically targeting GPCR's. All compounds are stored as dry materials and they can be acquired in diverse custom formats. Alternatively, we can promptly supply a copy of the pre-plated GPCR Library having 54 080 compounds, that can be also made in a customized ready-to-screen formats. Using our GPCR Library for hit discovery you receive multiple benefits allowing you to save on time and costs in lead generation:

 

  • Dry stock of over 4.2M compounds for hit resupply and hit expansion
  • Low-cost synthesis of analogues within only 3 weeks through our REAL Database technology
  • Medicinal chemistry support enhanced with on-site broad ADME/T panel

 

You have also an option to screen the library directly at Enamine. In this case we will be happy to offer you discount on library cost depending on the collaboration scope.

Typical Formats

Catalog No.
Compounds
Amount
Format
Price

Catalog No.

GPR-54-Y-0

Compounds

54 080
169 plates

Amount

Any suitable for 1 assay

Plates and formats

384-well microplates, first two and last two columns empty, 320 compounds per plate

Price

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Catalog No.

GPR-54-Z-5

Compounds

54 080
43 plates

Amount

5 µL of 10 mM DMSO solutions

Plates and formats

1536-well microplates, Echo Qualified, first four and last four columns empty, 1280 compounds per plate

Price

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Catalog No.

GPR-54-Y-50

Compounds

54 080
169 plates

Amount

50 µL of 10 mM DMSO solutions

Plates and formats

384-well microplates, first two and last two columns empty, 320 compounds per plate

Price

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Catalog No.

GPR-54

Compounds

54 080

Amount

Custom

Plates and formats

Any custom format

Price

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Download SD files

GPCR Library

Library code: GPR-54

Version: 24 May 2020

54 080 compounds

Allosteric GPCR Library

Library code: AGR-14

Version: 6 June 2020

14 400 compounds

sublibrary of GPR-54

Lipid GPCR Library

Library code: LGR-5

Version: 6 June 2020

5 440 compounds

sublibrary of GPR-54

Library design

We used combination of different in silico approaches to design our GPCR Library. The library covers a wide range of GPCR-targets and possesses most important features for initial Drug Discovery – Novelty and High Diversity. A combined approach, including framework 2D-fingerprint similarity search, careful selection of GPCR-privileged scaffolds and common structural motifs with extension by 3D pharmacophore searches, was used to search of potential actives. MedChem refinements were applied to the combined pool of compounds, resulting in a unique set of 54 080 high quality small molecules.

All compounds from Enamine's GPCR Library possess high chemical novelty and drug-like molecular properties with attractive structures.

The following molecular parameters were applied in construction of the library:
MW = 200...550, ClogP = -1.5...5.5, TPSA ≤ 150 Å2, RotBonds ≤ 9, HBD/HBA ≤ 4/10.

Examples of the molecules

 

Examples of compounds from GPCR Library having pharmacophore similarity to Ambrisentan and bearing scaffolds that are bioisosteric to the spiro-piperidine-indane privileged fragment

 

 

 

Novel sp3-enriched scaffolds specifically designed as cores for Enamine's GPCR Library

 

Enamine's GPCR Library includes two sub-libraries focusing on allosteric modulators and lipid GPCRs.

GPCR Library

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