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Lipid GPCR Library

A sub-library of Enamine’s GPCR Library designed for discovery of novel lipid GPCR ligands

7 512 compounds

Enamine’s Lipid GPCRs focused Library has been designed in collaboration with NQuiX. Over 7 512 compounds have been selected from off-the-shelf collection or specifically synthesized for this project from Enamine REAL screening Collection. They were designed to target the family of eight endothelial differentiation gene (EDG) receptors (S1P1–5 and LPA1–3). The compounds may also be appropriate for screening at GPR3, GPR6 and GPR12 orphan receptors given some TM bundle binding site similarity and/or GPR23, GPR92 and P2Y5 given their more recent classification as additional, albeit distinct, LPA receptors.

Library Design

The compounds have been selected using a combination of ligand-based methods using chemical fingerprints, 2D pharmacophores and 3D shape/feature matches (Figure 1). The training active compound set included 1 393 compounds (870 acidic and 523 non-acidic), collected across 73 papers (Figure 2). They represent a combination of compounds for expanding SAR around known chemotypes and scaffold hops seeking novelty. The current set of compounds covers the non-acidic classes of ligand, with acidic compounds being designed via a different procedure and added to the library separately.

Fig. 1.Dedicated design of the compounds included in the Library (general scheme).

Fig. 2. Distribution of the compounds in the training set.

Examples of the molecules

Library Formats

Item
Catalog #
# of compounds
Amount
Plates and format

Item

1

Catalog #

LGL-Y-0

# of compounds

7 512

Amount

Minimum amount for 1 HTS

Plates and format

384-well plates (Matrix Cat. No 4312),
320 cpds per plate: first two and last two columns empty

Item

2

Catalog #

LGL-Z-4

# of compounds

7 512

Amount

4 µL of 2 mM
DMSO solution

Plates and format

1536-well plates (Matrix Cat. No 4312),
1280 cpds per plate: first four and last four columns empty

Item

3

Catalog #

LGL-Y-20

# of compounds

7 512

Amount

20 µL of 10 mM
DMSO solution

Plates and format

384 well plates (Matrix Cat. No 4312),
320 compounds / plate: first two andlast two columns empty

Item

4

Catalog #

LGL-Y-50

# of compounds

7 512

Amount

50 µL of 10 mM
solutions in DMSO

Plates and format

384 well plates (Matrix Cat. No 4312),
320 compounds / plate: first two andlast two columns empty

GPCR Library

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