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Reach out to new chemical space breaking the availability bias:
11 000 000 000 molecules and beyond

REAL compounds

The world’s largest collection of building blocks in stock:
169 144 and counting

New Building Blocks

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

Screening Libraries & HTS

120 000 Fragment compounds
including 10 000 covalent binders

Fragments

A broad test panel to support lead discovery
Integrated projects or a-la-carte service

ADME/T & in-vivo PK

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 May 2019

Recent News

  • 26 March 2019   Press Releases

    Enamine extends multi-year drug discovery collaboration with Lundbeck

    Enamine and H. Lundbeck A/S (Lundbeck) announced the expansion of their research collaboration. Enamine will support Lundbeck’s in-house discovery chemistry competencies with three principal assets enabling Lundbeck to optimally identify and develop hit series in its multiple research programs. A large diverse library of 100 000 new screening compounds was done for hit finding activities on numerous therapeutic targets. Enamine’s make-on-demand REAL compounds are for efficient access to billions of novel chemical compounds. Enamine FTE increased dedicated team of chemists to effectively support Lundbeck on all hit related follow-up activities backed by immediate access to over 170 000 building blocks in Enamine’s inventory.

    Read press release

  • 12 February 2019   News

    Enamine to Support Large-scale Hit Discovery Programs via New ...

    Scientists at the UCSF, together with colleagues at the UNC, created the largest “docking-friendly” database of molecules, based on the Readily Accessible (REAL) compounds from Enamine. Practical validation of the new database was recently published in Nature magazine, demonstrating that it is capable of identifying extremely powerful and synthetically available new hits.

  • 05 February 2019   News

    Horizon 2020 Project PELICO, Coordinated by Enamine, Achieves Promising ...

    EU-funded project PELICO, under Enamine’s coordination, reports promising results in synthesis of peptides, their pharmacokinetic and toxicity studies, and coupling with photo-controlled building blocks to yield new photo-controlled peptidomimetics.

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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