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The world's largest collection of building blocks in stock:
225 000 and counting

New Building Blocks

NEWS

May 05, 2020

May 06, 2020

April 2020 Building Block Digest released!

We have reviewed 2 182 compounds synthesized at Enamine past month and would like to share with you some novel structures that we believe will attract your attention.


Read more >>

Accelerating drug discovery

PRESS RELEASE

Apr 15, 2020

April 15, 2020

Enamine and Chemspace collaborate with Blue Dolphin Lead Discovery

Today Enamine, a leading provider of small molecules and drug discovery services, Chemspace, an online catalog with the largest offer of small molecules to search and buy, and Blue Dolphin Lead Discovery, a research organization focused on a fee-for-service virtual screening, announced the launch of the collaboration to support drug discovery projects. Read more >>

172 723 Fragment compounds
including 27 000 Covalent fragments available from stock

Fragments

PRESS RELEASE

Mar 11, 2020

March 11, 2020

Enamine to be the exclusive supplier of Astex’ MiniFrag Library

Enamine Ltd. and Astex Pharmaceuticals (UK) have cooperated to provide wide access to Astex’ MiniFrag library, an efficient Fragment-based Drug Discovery tool for identification of hot and warm spots of protein targets. The Library is readily available from Enamine in any suitable format, including dry samples or assay-ready high concentration (1M, 100mM) aqueous soaks in containers of preferred type. The detected MiniFrag hits can be followed-up with a wide range of stock available and synthetically feasible derivatives as well as with building blocks for introduction of the relevant structural features for lead optimization. Read more >>

Reach out to new chemical space breaking the availability bias:
14 000 000 000 molecules and beyond

REAL compounds

NEWS

Mar 10, 2020

March 10, 2020

An open-source drug discovery platform enables ultra-large virtual screens

We are delighted to announce another application of Enamine REAL database recently published in Nature. This paper is a result of the collaborative effort of scientists from Enamine and the leading academic institutions from the USA and Germany. Read More >>

Ref.: Nature 2020, in press

Run HTS directly at Enamine or have your copy from
Ever-expanding collection of 3 million compounds

Screening Libraries & HTS

NEWS

Dec 12, 2019

December 12, 2019

New RNA targeted library has been created!

The number of targets, the number of diseases that one could go after by targeting RNA, is almost unimaginable, says Matt Disney, a chemist at the Scripps Research Institute.

In response to growing interest and recent advancements in targeting RNA our experts designed dedicated library of small molecules predicted to bind to RNA targets. In contrast to the classical protein targets and disease treatment, drugging RNA reveals absolutely new way to treat and prevent different disorders.

Our freshly-made library is ready for fast shipment within a week in various custom formats.

RNA Library contains 8 960 compounds. Read more >>

Scientific research and development of techniques for the synthesis of organic compounds

High Fidelity Fragments

High Fidelity Library

Fragments of high MedChem tractability  

REAL Database

The largest enumerated database of synthetically feasible molecules

Functional Compounds

Impurity Reference Standards
 

Covalent Fragments

Covalent Fragments

Diverse covalent warheads with balanced reactivity

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

Recent News

  • 15 April 2020   Press Releases

    Enamine and Chemspace collaborate with Blue Dolphin Lead ...

    Today Enamine, a leading provider of small molecules and drug discovery services, Chemspace, an online catalog with the largest offer of small molecules to search and buy, and Blue Dolphin Lead Discovery, a research organization focused on a fee-for-service virtual screening, announced the launch of the collaboration to support drug discovery projects.

    Read press release

  • 30 March 2020   News

    Let’s fight COVID-19 together

    An international group of scientists from academia and industry, including Enamine, is trying to help combat COVID-19. This effort began when Chinese scientists worked rapidly to determine the structure of the novel SARS‑CoV‑2 main protease (Mpro), which triggered a massive crystal-based fragment screen at the XChem facility at UK’s Diamond Light Source. For more details, please visit https://www.diamond.ac.uk/covid-19. With the same urgency, the scientists are now trying to progress these data towards what is desperately needed: effective, easy-to-make anti-COVID drugs https://covid.postera.ai/covid.

  • 11 March 2020   Press Releases

    Enamine to be the exclusive supplier of Astex’ MiniFrag ...

    Enamine Ltd. and Astex Pharmaceuticals (UK) have cooperated to provide wide access to Astex’ MiniFrag library, an efficient Fragment-based Drug Discovery tool for identification of hot and warm spots of protein targets. The Library is readily available from Enamine in any suitable format, including dry samples or assay-ready high concentration (1M, 100mM) aqueous soaks in containers of preferred type. The detected MiniFrag hits can be followed-up with a wide range of stock available and synthetically feasible derivatives as well as with building blocks for introduction of the relevant structural features for lead optimization.

    Read press release

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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