Building Blocks Catalog

284 Thousand compounds in stock

Original and unique

Make-on-demand
Building Blocks

210 Million novel building blocks

Reliable supply

Custom Synthesis

Over 650 highly skillful chemists

Unique synthesis technologies

Library Synthesis

36B Billion REAL compounds and

Custom Library Synthesis

FTE Chemistry Support

On site access to all Enamine stock BB’s

Highly flexible arrangements

2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from August 2023

Recent News

  • 06 September 2023   Press Release

    Proteros biostructures and Orion Pharma agree on a long-term ...

    Proteros biostructures and Orion Pharma agree on a long-term multi-target collaboration including the assembly of a joint novel and unique HTS small-molecule screening library with the full chemistry support of Enamine  

    • Multi-target research partnership for drug discovery in oncology and pain
    • Assembly of novel high-diversity small molecule library
    • Library collection distinguished by novel unique design concepts based on a proprietary set of selection filters to ensure high quality and drug-likeness of individual compounds, selectively compiled from the premium chemical provider Enamine and others

    Martinsried/Munich, Germany – September 06, 2023 – Proteros biostructures GmbH (“Proteros”) today announced a new collaboration with Orion Corporation (Espoo, Finland). The companies are engaging in a joint multi-target collaboration for early-stage drug discovery projects using Proteros’ “High Hanging Fruit” Discovery Platform, and now have decided to combine their expertise to assemble a unique and chemically diverse small molecule library collection. The non-exclusive agreement enables Proteros to exclusively offer access to this high-quality non-redundant HTS library to all their clients.

    Under the agreement, Orion co-funded and supported the design and generation of the library containing a highly diverse collection of chemotypes for target-agnostic high throughput screening (HTS). The small molecule collection, of around 200 thousand compounds, is distinguished by its novel and unique design concept of optimized chemical diversity. Compounds are sourced primarily from the premium chemical provider Enamine a current partner of Proteros for hit follow-up chemistry services. Application of a comprehensive proprietary set of selection filters secures high quality and drug-likeness of the human-inspected individual compounds and reduces pan-assay interference compounds (PAINS) to guarantee that every compound is developable and follows desirable chemical properties. The established long-lasting collaboration with Enamine ensures high tractability and fast development of the hit compounds.

    “With this novel library, we aim to enable the exploration of a highly diverse chemical space for our customers. The chemotype selection is based on stringent diversity algorithms and is ensured to be applicable to any target class,” said Lars Neumann, Director Discovery Solutions of Proteros biostructures. “This unique design allows us to offer our clients an excellent option for discovering Qualified Hits for High Hanging Fruit targets,” said Debora Konz Makino Vice President Discovery Solutions of Proteros biostructures.

    “Based on our long-term experience and success of working with Proteros we are confident this agreement will boost our hit finding activities. One of the key features of

    the library is also quick SAR by catalogue which will speed up hit triage significantly and allows best choice for lead optimisation programs. As we all know, quality of the hits is a key success factor for speed and success in the drug discovery program,” said Leena Otsomaa, Vice President Medicine Design of Orion Corp. “We are also very much looking forward to the collaboration for early-stage drug discovery in our key therapeutic target areas: oncology and pain indications.”

    Michael Bossert, Head Strategic Alliances at Enamine, commented: “Our growing homemade screening libraries, the largest collection available in the world, constitute ideal starting points for any HTS and hit identification platform to spot possible beneficial effects against any of a large number of diseases.” He continued: “We are delighted to have been selected for this initiative as the main compound provider, and, under such collaboration, to enhance the partnership with Proteros to serve their clients each time when needed via our seamless hit follow-up chemistry services and our ADMET/DMPK capabilities.”

    About Proteros biostructures GmbH

    Proteros is a privately-held company with expertise in structure-based drug discovery powered by a cutting-edge discovery engine tailored to unlock even the most technically challenging disease-relevant drug targets. The company provides small molecule drug discovery services and its comprehensive enabling technology platforms, coupled with roots to Nobel Prize winning science and the Max Planck Institute of Biochemistry, have enabled prominent contributions to several lead optimization programs and clinical-stage compounds.

    Proteros’ scientific rigor can accelerate overall research timelines for clients by solving the “High-hanging-fruits” of the early drug discovery and development stages and the company is consistently seen as the go-to partner for Hit to Lead Optimisation services. Proteros supports many of the world’s top 20 largest pharmaceutical companies and more than 200 pharmaceutical and biotech partners in the U.S., Europe and Japan.

    For more information, please visit www.proteros.com.

    About Orion Corp.

    Orion is a globally operating Finnish pharmaceutical company – a builder of well-being. We develop, manufacture and market human and veterinary pharmaceuticals and active pharmaceutical ingredients. We believe that health and well-being create the foundation for a good life and society. Orion has an extensive portfolio of proprietary and generic medicines and self-care products. The core therapy areas of our pharmaceutical R&D are oncology and pain. Proprietary products developed by Orion are used to treat cancer, neurological and respiratory diseases, among others. Orion's net sales in 2022 amounted to EUR 1,341 million and the company had about 3,500 employees at the end of the year. Orion's A and B shares are listed on Nasdaq Helsinki.

    Read press releaseDownload PDF

  • 08 August 2023   Press Release

    Recursion Bridges the Protein and Chemical Space with Massive ...

    Recursion has predicted the protein target(s) for approximately 36 billion chemical compounds in the Enamine REAL Space, reported to be the world’s largest searchable chemical library. These advances were made possible by NVIDIA DGX Cloud supercomputing and the recent acquisition of Cyclica’s MatchMaker technology.

    SALT LAKE CITY, Aug. 08, 2023 (GLOBE NEWSWIRE) -- Recursion (NASDAQ: RXRX), a leading clinical stage TechBio company decoding biology to industrialize drug discovery, today announced it has successfully screened the Enamine REAL Space chemical library using its MatchMaker technology, recently acquired from Cyclica, to predict the protein target(s) for approximately 36 billion chemical compounds. This accomplishment was made possible by several other enabling discoveries, including the predicted structures derived from the AlphaFold2 database for more than 15,000 human proteins containing more than 80,000 potential binding pockets, as well as the Enamine REAL Space, which is reported to be the world’s largest searchable chemical library comprised of approximately 36 billion make-on-demand molecules. In total, this screen digitally evaluated more than 2.8 quadrillion small molecule-target pairs.

    This achievement represents a significant and exciting step toward achieving our mission of decoding biology and chemistry,” said Chris Gibson, Ph.D., Co-Founder and CEO of Recursion. “Until this point, the groundbreaking progress across biology and chemistry that enabled this moment – namely, AlphaFold, the Enamine virtual chemical library and the rapid advancement of large-scale compute and new machine learning approaches – have largely lived in isolation of one another or have been bridged at relatively small scales. Leveraging Recursion’s machine learning and computational expertise and NVIDIA’s technology, we have layered these advances together to predict how each of the molecules in this vast chemical universe may interact with the protein universe.

    The company generated this massive new data layer of predicted interactions in less than 90 days after closing the acquisition of Cyclica and in under 30 days since initiating the collaboration with NVIDIA.

    MatchMaker uses machine learning to assess whether a small molecule is compatible with a specific protein binding pocket, providing a solution that is significantly less computationally intensive and much more scalable than traditional docking and physics-based interaction simulations. Similar to Recursion’s phenomics platform, the scalability of MatchMaker enables a “high-dimensional” view of biochemistry: activity is predicted not just for a single target, but for many at the same time. This enables three core advantages: First, this predicted data layer can be used to determine which wet-lab experiments should be executed to advance programs faster across a wide range of targets and chemical space. Second, this predicted data layer can be used as part of Recursion’s multi-modal dataset to better understand biological activity across programs quickly and at scale. Finally, this approach can pre-screen for more computationally expensive precision modeling techniques implemented by Recursion’s computational and digital chemistry teams, to more efficiently advance programs.

    We are excited to collaborate with Recursion to explore the chemical space and support our mission to accelerate drug discovery,” said Andrey Tolmachev, Ph.D., Founder and Owner of Enamine. He continued: “This achievement in the 36 Billion REAL Space is just a start of our journey. The chemical knowledge accumulated at Enamine over its 35-years history allows us to explore trillions of relationships without compromising the high success rate of synthesis. We believe the predictions made by Recursion can help us prioritize parts of the chemical universe and provide an opportunity to develop focused chemical spaces and novel compounds around discovered hits quickly.

    Much of the initial testing and infrastructure development for the project was completed using BioHive-1, Recursion’s in-house supercomputer, an NVIDIA DGX SuperPOD, which is ranked among the top 125 most powerful supercomputers in the world across any industry by TOP500 as of June 2023. The final analysis was made possible by NVIDIA’s DGX Cloud, an advanced AI-training-as-a-service solution to which Recursion gained access following its recently announced collaboration with NVIDIA. Recursion worked with urgency to make this effort happen in a short period of time.

    Bringing together powerful data, AI and data-center scale compute, Recursion’s MatchMaker running on NVIDIA DGX Cloud essentially created a time machine for the company’s drug discovery program and sets a new bar for the industry,” said Kimberly Powell, Vice President of Healthcare at NVIDIA. “Within one week, the Recursion team was able to achieve what would have otherwise taken 100,000 years to compute with physics-based methods — setting the stage for a wet-lab, dry-lab flywheel to better predict drug-target interactions and increase a drug’s probability of success in the clinic.

    Recursion plans to leverage this new database of predictions to industrialize its chemistry operations across its pipeline and in service to its partners, enabling significantly greater efficiency in its medicinal chemistry cycles. Further, Recursion plans to continue improving and expanding the number and type of chemical properties and interactions it can predict using in-house tools, tools acquired through the acquisition of Cyclica, and tools being developed by Valence Labs, the semi-autonomous research hub powered by Recursion and formed through the acquisition of Valence Discovery.

    Download PDF

  • 06 July 2023   Press Release

    Update on operations in Japan

    Namiki and Enamine have collaborated for over 20 years, and for the most part of this time, Namiki was an exclusive distributor of all Enamine products and services. Namiki is an excellent partner providing services on the highest level under any circumstances.

Upcoming events

Covalent MiniFrags for identification of Cryptic and Allosteric Pocket

142 compounds

These unique two libraries of small heterocyclic electrophiles developed by the research group of Prof. György Keserű have been shown to be effective in finding tiny new binding pockets for different protein targets (MedChemComm 2019, NatComm 2020 and Pharmaceuticals 2022). The library combines the advantages of Astex’s MiniFrags in exploring unprecedented binding site with that of covalent binders in higher affinity and easier detection. It consists of six and five-membered heterocycles most abundant in drugs that are equipped with only one or two-atom covalent warheads. This makes it unique in contrast to those often used in covalent screening, much larger acrylamides and chloroacetamides which can significantly influence the binding mode of active molecules. Thus, applying the smallest possible covalent function helps to avoid promiscuity and keep the same recognition pattern of non-covalent scaffolds.

On the other hand, the electrophile-first approach proved to be an effective way of developing covalent drugs (NatRevDrugDiscov 2022). A number of covalent probes and drug candidates, including recent examples of Nirmatrelvir and Sotorasib have been developed using covalent screening techniques.

CovHet Lib is a unique tool for searching of new binding pockets, elaboration of discovered hits and growing vector identification. The XChem facility at Diamond LightSource UK is a strategic partner in pioneering applications of CovHet Lib.

Typical Formats

Catalog No.
Compounds
Amount
Format
Price

Catalog No.

CovHetLib‑142‑5‑Y‑500

Compounds

142
1 plate

Amount

5 μL of 500 mM DMSO solutions

Plates and formats

384-well acoustic LDV plates, first two columns empty

Price

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Catalog No.

CovHetLib‑142‑25‑Y‑100

Compounds

142
2 plates

Amount

25 μL of 100 mM DMSO solutions

Plates and formats

96-well plates, Greiner Cat. No 650201, round (U) bottom, 1 & 12 columns empty, 80 compounds per plate

Price

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Catalog No.

CovHetLib‑142

Compounds

142

Amount

Custom

Plates and formats

Any custom format

Price

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Get more details

Download SD files

Covalent Heterocyclic Fragment Library

Library code: CovHetLib‑142

Version: 20 September 2023

142 compounds

Key feature

  • Most common nitrogen heterocycles
  • Smallest covalent warheads
  • Experimentally characterized stability and intrinsic reactivity
  • Evaluated on a number of targets

 

Covalent Heterocyclic Library consists of 85 heterocyclic electrophiles and 57 N-methylated functional heterocycles. Both subsets are described in detail in scientific publications and are now available for your research.

Molecules with predicted affinity to with bromodomains

15 040 compounds

Bromodomains are protein domains found in various proteins and are involved in the recognition of acetylated lysine residues on histone proteins. These domains are named after their ability to recognize the acetyl-lysine side chain, which has a similar shape to a bromide ion. Bromodomains are essential in regulating gene expression and chromatin structure, as acetylation of histones is associated with open chromatin and active gene transcription. Dysregulation of bromodomain-containing proteins has been implicated in several diseases, including cancer and inflammation. As a result, bromodomains have become a popular target for drug discovery efforts, with several small molecule inhibitors in development for cancer and other diseases.

We focused on the search of active compounds against the most important Bromodomain families: BET subfamily: includes BRD2, BRD3, BRD4, and BRDT bromodomains, which are characterized by an extended ZA loop that interacts with acetylated lysine residues on histones. GCN5-related subfamily: This subfamily includes the GCN5 and PCAF bromodomains found in histone acetyltransferases and have a shorter ZA loop than the BET subfamily. TAF1-like subfamily: TAF1 and TAF1L bromodomains are found in transcription factor TFIID and have an N-terminal extension that interacts with other complex subunits. ATAD2-like subfamily: ATAD2 and ATAD2B bromodomains are found in AAA+ ATPases and have a long ZA loop and a unique insertion between the second and third alpha-helices. Additionally, we run docking calculations for BPTF protein that also contains bromodomain.

Typical Formats

Catalog No.
Compounds
Amount
Format
Price

Catalog No.

BRD-15-0-Y-10

Compounds

13 120
41 plates

Amount

Assay-ready format < 300 nL

Plates and formats

384-well microplates, Corning #4514, 320 compounds per plate, first two and last two columns empty

Price

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Catalog No.

BRD-15-10-Y-10

Compounds

13 120
41 plates

Amount

10 µL of 10mM DMSO stock solutions

Plates and formats

384-well echo plates, Labcyte #LP-0200, 320 compounds per plate, first two and last two columns empty

Price

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Catalog No.

BRD-15-50-X-10

Compounds

13 120
164 plates

Amount

50 µL of 10mM DMSO solutions

Plates and formats

96-well plates, 80 compounds per plate, first and last columns empty; Greiner #781270

Price

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Get more details

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Bromodomain target library

Library code: BRD-15

13 120 compounds

Library design

We used a structure-based approach, molecular docking calculations, as the main method for the library design. All available PDB structures for each of the bromodomain subfamilies were analyzed and extracted from PDB and PDBe. Unique "protein-ligand" complexes were selected for analysis. The following PDB structures were included in our study: BRD2 (4j1p, 4a9o, 5uew, 6ffe, 7l6d, 7l9j, and 7oe8), BRD3 (3s91 and 7l9l), BRD4 (7ajn, 7axr, and 7c2z), and BRDT (4flp, 7l9a, and 7mrg); PCAF (5fdz and 5fe5); TAF1 (5i1q, 6p38, and 7jjg); ATAD2 (6veo); and BPTF (5r4i, 6lu5, and 7lp0).

All simulations were performed with a common feature: the binding of a potential ligand to Asn inside the bromodomain binding pocket. All other binding points were dependent on the specific bromodomain and the structure of its native ligand. For example, in the left picture, the docking example of 7l6d is presented. The model is characterized by the following key features: (1) an h-bond acceptor to interact with Asn 429, an HOH molecule (which creates an h-bond bridge with Tyr 386), and an h-bond acceptor in the other part of the binding pocket to interact with the peptide backbone of Asp 377; (2) two aromatic groups to fill in the subpockets between Val 435, Leu 383, and between Pro 371, Leu 381; and (3) any atom group to fill in the subpocket among Tyr 428, Asn 429, and Leu 383. In contrast, in the right picture (5fe5), the model should contain slightly different binding properties: (1) an h-bond acceptor to interact with Asn 803, an HOH molecule (which creates an h-bond bridge with Tyr 760); (2) two aromatic groups to fill in the binding pocket and potentially create stacking interactions with Tyr 809.

Examples of molecular docking simulation to bromodomains

The molecular docking simulations to bromodomains were conducted using the following color scheme: red spheres represent h-bond acceptors, blue spheres represent h-bond donors, orange spheres represent aromatic groups, and grey spheres represent any other atom types. The protein and its native ligand are highlighted in grey, while an example of a docked ligand is shown in yellow.

Molecular properties

Collection of referred small molecules with carefully collected activity data

2 320 compounds

To address continuously growing interested to Drug Repurposing we designed and carefully collected a Bioactive Reference Collection of over 2 300 compounds with extensive target classes’ coverage and the broadest possible therapeutic areas applications – from CNS agents and anti-infectives to anticancer drugs and steroids.

 

Get more details

 

Represented collection of carefully selected compounds includes 1 040 FDA approved drugs, as well as “tool compounds” with validated biological activity, active metabolites/prodrugs, and drug candidates that are currently undergoing clinical trials.

Download SD files

Bioactive Library

Library code: BRL-2320

Version: 27 June 2022

2 320 compounds

FDA approved drugs

Library code: FAD-1040

Version: 8 July 2022

1 040 compounds

Ready-to-use, fully referred, alternative for compound screening.

 

Any compound from BRC collection can be ordered individually as focused sets: target-based or by therapeutic area.

 

Proven and reliable

 

  • Stringent quality control using most advanced methods.
  • Synthetic chemistry capacity with professionals in organic chemistry experienced in diverse synthetic methods and techniques.
  • Drugs synthesis and their functional modifications for target identification and other purposes.

Distribution of compounds by therapeutic area

Distribution of compounds by therapeutic area

Related products & services

Target identification toolbox

 

Additionally we provide broad functionalization of Drugs and relative actives with covalent warheads, biotin or/and dye-linking, PED-derivatization and other modifications. Versatile chemistry and the largest stock of valuable reagents enables Enamine to produce new functionalization of well-known drugs.

 

We combined most diverse approaches and possible structural modifications to achieve most complete representation of our Target identification tools.

We offer over 60 ready-to-deliver pre-plated compound libraries in a variety of custom formats. Our well-equipped liquid handling department will make a library copy in any convenient for you project format.

Diversity Libraries

Product name
Size
Description
Download file

Format/Size

460 160 compounds

Description

The largest diversity library with high MedChem tractability

Download file

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Size

50 240 compounds

Descriptions

Top-quality diverse library of recently synthesized compounds

Download file

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Size

10 240 compounds

Descriptions

High-quality diverse library of latest compounds

Download file

&nsbp;

Size

11 760 compounds

Descriptions

Diverse covalent library with most demanded warhead types

Download file

&nsbp;

Size

5 760 compounds

Descriptions

Special diversity library created for Phenotypic Screens

Download file

&nsbp;

PAINS Library

PAINS-320

Size

320 compounds

Descriptions

Special diverse selection of frequent hitters

Download file

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Covalent Libraries

Product name
Size
Descriptions
Download file

Size

11 760 compounds

Descriptions

Diverse covalent library with most demanded warhead types

Download file

&nsbp;

Size

12 160 compounds

Descriptions

Designed for discovery of mild electrophilic inhibitors of the largest enzyme class

Download file

&nsbp;

Size

2 640 compounds

Descriptions

Designed for the discovery of new SARS-CoV-2 and pan-Coronavirus antivirals

Download file

&nsbp;

Size

8 480 fragments

Descriptions

Diverse covalent warheads with balanced reactivity

Download file

&nsbp;

Size

3 200 fragments

Descriptions

Library of Cys-specific covalent electrophilic binders

Download file

&nsbp;

Size

1 600 fragments

Descriptions

Special selection of Serine focused irreversible binders

Download file

&nsbp;

Size

1 600 fragments

Descriptions

A unique set of 1 600 Lys specific binders

Download file

&nsbp;

Size

960 fragments

Descriptions

Characterized by a new HTS thiol-reactivity assay

Download file

&nsbp;

Acrylamide Library

sACR-4080

Size

4 080 compounds

Descriptions

Diverse screening Acrylamides pre-plated at 10 mM concentration

Download file

&nsbp;

Size

2 240 compounds

Descriptions

Representative selection of fragment Acrylamides pre-plated at 100 mM stock concentration

Download file

&nsbp;

Chloroacetamides

sCLA-1200

Size

1 200 compounds

Descriptions

Library of diverse HTS-size chloroacetamides pre-plated at 10 mM concentration

Download file

&nsbp;

Size

1 360 compounds

Descriptions

Diverse strict Ro3 compliant chloroacetamides plated at 100 mM stock concentartion

Download file

&nsbp;

Size

1 120 compounds

Descriptions

Representative selection of N-, O-linked and Aryl sulfonyl fluorides within fragment space

Download file

&nsbp;

Targeted Libraries

Product name
Size
Descriptions
Download file

Size

10 240 compounds

Descriptions

Library of compounds intended for use in agro/crop science

Download file

&nsbp;

Size

14 400 compounds

Descriptions

Designed for discovery of novel allosteric ligands

Download file

&nsbp;

Size

4 800 compounds

Descriptions

Carefully selected molecules via docking and visual evaluation

Download file

&nsbp;

Size

3 200 compounds

Descriptions

Designed for discovery of new Nucleoside-like antivirals

Download file

&nsbp;

Size

10 560 compounds

Descriptions

Designed for discovery of new Voltage-gated calcium channel blockers

Download file

&nsbp;

CNS Library

CNS-47

Size

47 360 compounds

Descriptions

Library of novel small molecules with high CNS MPO scores

Download file

&nsbp;

Size

16 800 compounds

Descriptions

Designed for the discovery of new SARS-CoV-2 and pan-Coronavirus antivirals

Download file

&nsbp;

Size

2 470 compounds

Descriptions

Specially synthesized set of compounds able to mimic glycosides and their interaction with proteins

Download file

&nsbp;

GPCR Library

GPR-54

Size

54 080 compounds

Descriptions

Designed for discovery of new GPCR ligands

Download file

&nsbp;

Size

24 000 compounds

Descriptions

Designed for discovery of novel kinase ATP pocket binders

Download file

&nsbp;

Size

1 003 compounds

Descriptions

IDO focused library designed by a combination of structure- and ligand-based methods

Download file

&nsbp;

Size

36 800 compounds

Descriptions

Designed for discovery of new Ion Channels ligands

Download file

&nsbp;

Kinase Library

KNS-64960

Size

64 960 compounds

Descriptions

Designed for discovery of novel protein kinase inhibitors

Download file

&nsbp;

Size

5 440 compounds

Descriptions

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

Download file

&nsbp;

Size

2 468 compounds

Descriptions

A set of compounds focused on targeting molecular chaperones

Download file

&nsbp;

Size

320 compounds

Descriptions

Small library of specially synthesized compounds

Download file

&nsbp;

Size

1 920 compounds

Descriptions

Sublibrary of PPI-40

Download file

&nsbp;

Size

8 960 compounds

Descriptions

Selected molecules able to mimic common protein motifs

Download file

&nsbp;

Size

40 640 compounds

Descriptions

Designed for discovery of novel PPI inhibitors

Download file

&nsbp;

RNA Library

RNA-15520

Size

15 520 compounds

Descriptions

Library of compounds capable of binding to RNA

Download file

&nsbp;

Size

12 160 compounds

Descriptions

Designed for discovery of mild electrophilic inhibitors of the largest enzyme class

Download file

&nsbp;

Size

5 440 compounds

Descriptions

Designed for discovery of new Nav1.7 channel blockers

Download file

&nsbp;

Bioactive Libraries

Product name
Size
Descriptions
Download file

CLOUD

CLOUD-293

Size

293 compounds

Description

Represents the diversity of structures and molecular targets of all FDA-approved chemical entities (Nat Chem Biol 13 (2017), 771–778)

Download file

&nsbp;

Size

1 040 compounds

Description

Most relevant selection of drugs in one formulation/no duplicates. Contains WHO List of Essential Medicines including Lapatinib and latest approved drugs such as Tivozanib, etc.

Download file

&nsbp;

Size

2 320 compounds

Descriptions

Actives with extensive target classes’ coverage and the broadest possible therapeutic areas applications – from CNS agents and anti-infectives to anticancer drugs, steroids and molecular glues.

Download file

&nsbp;

Size

5 760 compounds

Description

Library of cell penetrated compounds and their closest analogs. Covers diverse therapeutic areas from antitumor, neurology and antibacterial to aging diseases.

Download file

&nsbp;

PAINS Library

PAINS-320

Size

320 compounds

Description

Frequent hitters with most diverse scaffold selection – from small hydroquinone and other covalent modifiers to polyfluorinated highly lipophilic molecules and dyes.

Download file

&nsbp;

Fragment Libraries

Product name
Size
Description
Download file

Size

320 compounds

Description

Elaborated tool for initial screen

Download file

&nsbp;

Size

1 920 compounds

Description

Fragments of high MedChem tractability

Download file

&nsbp;

Size

860 compounds

Description

Designed for easy and rapid follow-up synthesis

Download file

&nsbp;

MiniFrag Library

MiniFrag-80

Size

80 compounds

Description

Guiding optimisation of fragment-derived lead compounds

Download file

&nsbp;

Size

8 480 fragments

Description

Diverse covalent warheads with balanced reactivity

Download file

&nsbp;

Size

1 000 compounds

Description

Specially designed for 19F NMR ligand-based screening

Download file

&nsbp;

Size

640 fragments

Description

Designed for easy and efficient exploration of novel protein targets

Download file

&nsbp;

Size

4 160 compounds

Description

Source of biologically validated starting points

Download file

&nsbp;

Size

1 200 compounds

Description

Unique 3D diversity among shaped molecules

Download file

&nsbp;

Size

3 600 compounds

Description

Fragments able to mimic protein structural motifs and hot-spot residues

Download file

&nsbp;

Size

1 500 compounds

Description

Fragments for easy-to-analyse protein-ligand interaction

Download file

&nsbp;

Size

4 000 compounds

Description

Designed for specific protein targets and sensible onset

Download file

&nsbp;

Size

960 fragments

Description

Characterized by a new HTS thiol-reactivity assay

Download file

&nsbp;

Special diverse selection of frequent hitters

320 compounds

Pan-Assay Interference Compounds (PAINS) are the most recognized filters among medicinal chemists. Since first publication in 2010 by John Bell these filters have become industry standard in Drug Discovery. While carefully removing all PAINS-related compounds from Enamine libraries we realized that these compounds can be very useful in HTS assay set-up & validation.

 

Get more details

 

Special diversity set of PAINS available for prompt delivery in various plated formats including the most popular listed below:

Typical Formats

Catalog No.
Compounds
Amount
Format

Catalog No.

PAINS-320-10-Y-10

Compounds

320
1 plate

Amount

10 μL of 10 mM DMSO solutions

Plates and formats

384-well acoustic plates, Labcyte #PP-0200, last two columns empty;

Catalog No.

PAINS-320-50-Y-10

Compounds

320
1 plate

Amount

50 μL of 10 mM DMSO solutions

Plates and formats

384-well plates, Greiner #784201, 1, 2 and 23, 24 columns empty; 320 compounds per plate

Catalog No.

PAINS-320-100-X-10

Compounds

320
4 plates

Amount

100 μL of 10 mM DMSO solutions

Plates and formats

96-well plates, Greiner #65021, 1 and 12 columns empty; 80 compounds per plate

Catalog No.

PAINS-320

Compounds

320

Amount

Custom

Plates and formats

Any custom format

Download SD files

PAINS Library

Library code: PAINS-320

Version: 22 November 2021

320 compounds

Library design

The design is based on substructural motifs of known PAINS compounds. We used originally reported PAINS filters to identify a set of over 80k in-stock compounds. This set was clustered using fingerprint-based approach and Tanimoto similarity distance calculations. The most populated clusters with at least 5 compounds were extracted and one representative example was selected from each cluster resulting in a library of 320 compounds. The library of most diverse 320 PAINS is available in plate format for your convenience. Examples are given below.

Key features

  • Represents the most common false positives
  • Substructure & scaffold diversity
  • All compounds suitable for storage as DMSO solutions

Example of structures and their specific PAINS filters

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