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Building Block Catalogue

225 Thousand compounds in stock

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Building Blocks

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Library Synthesis

14 Billion REAL compounds and

Custom Library Synthesis

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2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from December 2020

Recent News

  • 15 January 2021   News

    Open positions for Postdocs and Research Scientists

    We have several Postdoc positions in organic chemistry to work at Enamine Ltd. (Ukraine, Kyiv) on a ERC-project “Saturated bioisosteres of benzene.” Start: 1 April 2021 (or later).

    Please, send the application documents (motivation letter, CV, list of publications, recommendation letters) to Pavel.MykhailiukATmail.enamine.net

  • 11 December 2020   News

    ERC Consolidator Grant project 2020

    Congratulations to Pavel Mykhailiuk, Chief Scientific Officer at Enamine, for receiving ERC Consolidator Grant funding for the Project: BENOVELTY - Saturated bioisosteres of benzene and their application in drug design.

    The research will be carried out at Enamine Ltd in Ukraine, a global provider of chemical and biological services to biotech companies, academic institutions and research organisations.

  • 06 November 2020   News

    Enamine To Support IBM’s OpenPandemics COVID-19 Initiative With Unparalleled ...

    Enamine will provide chemical synthesis support for a global nonprofit research initiative OpenPandemics COVID-19, organized by Scripps Research and IBM, and aimed at rapidly identifying efficient new drugs against the coronavirus SARS-CoV-2. Enamine will be synthesizing any promising hits identified by the research team at OpenPandemics COVID-19 via large scale docking experiments.

Upcoming events

3D Pharmacophore Diversity Set

Ro5 compliant 3D Pharmacophoric Diversity Set

4 800 compounds

3D-Pharmacophore Diversity set (3DS) was designed for optimal coverage of pharmacophoric shapes maintaining high level of diversity. 3DS library will be a useful tool for screening against a wide range of both validated and novel biological targets. Carefully developed selection algorithm ensures quality of initial hits enabling fast hit follow-up using stock-available analogs and validated synthetic chemistry protocols.

Library design

Wide range of filtering methods was used for selection of drug-like compounds with maximum 3D-pharmacophore coverage and uniform distribution:

  • Combination of cheminformatics protocols to provide the rational distribution in chemical space: bCUT descriptors, cell-based diversity analysis in 2D and 3D plots, both h-s and h-suppressed binary descriptors were used.
  • Strict filtering using 3D structure-based analysis. Only centroid molecules were selected for further processing with 3-point pharmacophore comparative analysis.
  • 2Dprop analysis (ClogP, logS tPSA, HBD, HBA, rotatable bonds count, ring number), PMI and fingerprint-based diversity (linear fingerprints).

Spatial representation of compounds distribution in 3D chemical space based on a set of 2D properties, PCA approach.

PMI plot demonstrates good distribution of selected compounds subset by molecular shape (diversity set represented as light green circles).

 

Example of 3D-pharmacophore with spatial constraints.

Pharmacophore space with each unique 3-point pharmacophore was generated based on 3D pharmacophore descriptors and represents potential interaction map between compound and biological target.

The following molecular features were used to create 3-point pharmacophores: H-bond donors, H-bond acceptors, positively charged centers, negative charges and hydrophobic areas (pharmacophore graph with triangle fingerprints).

Examples of the molecules

Library formats

Item
Catalog #
# of cpds
Amount
Format

Item

1

Catalog #

3DS-Y-0

# of cpds

4 800

Amount

Assay-ready plates,
≤ 2 µL of 10 mM
DMSO solution

Plates and format

384-well plates, 320 cpds per plate:
first two and last two columns empty

Item

2

Catalog #

3DS-Z-0

# of cpds

4 800

Amount

Assay-ready plates,
≤ 2 µL of 10 mM
DMSO solution

Plates and format

1536-well plates, 1280 cpds per plate:
first two and last two columns empty

Item

3

Catalog #

3DS-Y-50

# of cpds

4 800

Amount

50 µL of 10 mM
DMSO solution

Plates and format

384-well plates, 320 cpds/per plate:
first two and last two columns empty

Item

4

Catalog #

3DS-X-100

# of cpds

4 800

Amount

100 µL of 10 mM
DMSO solution

Plates and format

96-well plates, 80 cpds/per plate:
first and last columns empty

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