Fully Functionalized Probe Library

Fully Functionalized Probe Library

Designed for easy and efficient exploration of novel protein targets

640 compounds

Fully functionalized probes are designed to speed up and simplify early stages of drug development. Introduction of the diazirine photocrosslinking moiety along with the presence of functional acetylene group allow screening of compounds directly in cells. Originally described in the Cell paper by Ben Cravatt this approach has been adopted by other research groups to a number of successful project, including recently reported by GSK researchers ‘direct-to-biology’ high-throughput chemistry screening platform.

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Enamine currently has almost 3 000 fully functionalized compounds in stock and over 50 000 molecules in REAL Database.

The most diverse compounds have been selected and sorted out into a small library, which has been pre-plated for most convenient and fast delivery to our clients.

Most popular Library Formats

Catalog ID
Compounds
Amount
Format
Price

Catalog ID

FFP-640-10-Y-20

Compounds

640
2 plates

Amount

10 µL of 20 mM DMSO solutions

Plates and formats

384-well echo plates Labcyte Cat. No PP-0200, 320 compounds per plate, first two and last two columns empty

Catalog ID

FFP-640-50-Y-10

Compounds

640
2 plates

Amount

50 µL of 10 mM DMSO stock solutions

Plates and formats

384-well plates, 320 compounds per plate 1,2 & 23,24 columns empty, Greiner Cat. No. 781270

Catalog ID

FFP-640-100-Y-10

Compounds

640
8 plates

Amount

100 µL of 10 mM DMSO stock solutions

Plates and formats

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

Please request for any other options through our contact form. We will be happy to deliver our library in any convenient for your project formats.

Key features

  • Discovery of novel tractable protein targets
  • Identification of the binding site of the POI
  • Screening directly in cells
  • Easy hit confirmation via LC-MS
  • Next generation libraries can be rapidly synthesized through parallel chemistry

We refined our parallel chemistry protocols to synthesize photoaffinity labelled compounds, allowing our clients to rapidly access follow-up libraries based on the initial screening results.

Fully functionalized library has been designed based on the fragments with experimentally confirmed solubility in aqueous PBS at 1 mM concentration. In addition, we try to cover as much structural diversity as possible to have a different chemotypes and pharmacophores within a limited number of compounds.

Examples of the molecules in the library

Molecular Properties

Electrophilic Covalent Probe Library

Electrophilic Covalent Probe Library

Characterized by a new HTS thiol-reactivity assay

960 compounds

Electrophilic Covalent Probe Library is aimed at the discovery of new inhibitors for cysteine-containing proteins. The library was developed by our collaborators at Weizmann Institute of Science (WIS), London lab and XChem group at Diamond Light Source. The design process of this library is described in the paper. All fragments were evaluated for thiol-reactivity and screened against 10 cysteine-containing proteins.

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We refined a set of molecules initially proposed in the paper by removing compounds found to be promiscuous binders or highly reactive in the screening of several proteins.

Key features

  • Experimentally evaluated
  • No over reactive and promiscuous covalent binders
  • Initial SAR data based on small clusters
  • Ease of chemistry for fast follow-up

For most convenient and fast delivery Electrophilic covalent probe library is available in versatile pre-plated formats and can be delivered within a week only! This library has also been evaluated for stability in DMSO and storage in solutions for at least 2 years.

Most popular library formats available for immediate supply

Catalog ID
Compounds
Amount
Format
Price

Catalog ID

ECPL-960-10-Y-100

Compounds

960
3 plates

Amount

10 µL of 100 mM DMSO solutions

Plates and formats

384-well plates Greiner Cat. No 781280, 320 cpds per plate, first two and last two columns empty

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Catalog ID

ECPL-960-25-Y-20

Compounds

960
3 plates

Amount

25 µL of 20 mM solutions in DMSO

Plates and formats

384-well plates, 320 compounds per plate 1,2 & 23,24 columns empty

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Catalog ID

ECPL-960-50-Y-20

Compounds

960
3 plates

Amount

50 µL of 20 mM solutions in DMSO

Plates and formats

384-well microplates, Greiner Cat. No 782270, 320 compounds per plate, 1, 2, 3 and 4 columns empty

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Catalog ID

ECPL-960-100-X-20

Compounds

960
12 plates

Amount

100 µL of 20 mM solutions in DMSO

Plates and formats

96-well plates, Greiner Cat. No 651201, 80 compounds per plate, 1 & 12 columns empty

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Please request for any other options through our contact form. We will be happy to deliver our library in any convenient for your project formats.

Representative examples of cluster centroid molecules

Molecular Properties

Fragment Libraries

Enamine Fragment Collection currently contains 200 000+ fragments being the largest and most reliable source of quality fragments. A number of focused fragment libraries were designed to perfectly meet needs of our clients. We collaborate with the leading experts in FBDD field on design and supply of top fragment libraries.

Product name
Format/Size
Descriptions
Download file

Format/Size

320 compounds

Descriptions

Elaborated tool for initial screen

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Format/Size

1 920 compounds

Descriptions

Fragments of high MedChem tractability

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Format/Size

860 compounds

Descriptions

Designed for easy and rapid follow-up synthesis

Download file

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Format/Size

80 compounds

Descriptions

Guiding optimisation of fragment-derived lead compounds

Download file

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Format/Size

7 360 fragments

Descriptions

Diverse covalent warheads with balanced reactivity

Download file

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Format/Size

1 000 compounds

Descriptions

Specially designed for 19F NMR ligand-based screening

Download file

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Format/Size

640 fragments

Descriptions

Designed for easy and efficient exploration of novel protein targets

Download file

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Format/Size

4 160 compounds

Descriptions

Source of biologically validated starting points

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Format/Size

1 200 compounds

Descriptions

Unique 3D diversity among shaped molecules

Download file

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Format/Size

3 600 compounds

Descriptions

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

Download file

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Format/Size

1 500 compounds

Descriptions

Fragments for easy-to-analyse protein-ligand interaction

Download file

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Format/Size

4 000 compounds

Descriptions

Designed for specific protein targets and sensible onset

Download file

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Halogen-enriched Fragment Library

Format/Size

3 000 compounds

Descriptions

Library of high diversity of halogen bonding motifs

Download file

Format/Size

960 fragments

Descriptions

Characterized by a new HTS thiol-reactivity assay

Download file

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Support

  • Hit Confirmation: QC check, HPLC repurification, resynthesis
  • Hit follow-up: analogs search from stock or REAL Database
  • Fast hit exploration libraries synthesis

We offer comprehensive support in developing your hit compounds. Naturally such programs are realised most efficiently when biological actives originate from our screening collection. However, even if the hit compounds are from the collections of other vendors lead identification and optimization projects can proceed most productively in our hands. Sometimes for this we only need to synthesize first examples of the given chemical series and validate synthesis route.

MiniFrag Library

MiniFrag Library

Guiding optimisation of fragment-derived lead compounds

80 compounds

Reliable structural data of a target protein is the key to a successful drug discovery program. This knowledge is extremely important for the efficient development of selective and potent small molecule drugs. Recent achievements in the field of protein structure investigation are impressive and have enabled development of new approaches and screening techniques. Combination of modern, elaborated crystallographic methods with smart-design of chemical libraries can make a breakthrough in our understanding of protein structure changes and behavior.

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Novel crystallographic screening methodology reported by O’Reilly et al. in Drug Discovery Today 2019 was developed at Astex Pharmaceuticals, Cambridge, UK. The high-concentration aqueous soaks were made with a chemically diverse and ultra-low-molecular-weight fragment library “MiniFrags” (heavy atom count 5–7). This allowed identification of hot and warm spots on proteins. High screening hit rates reflect enhanced sampling of chemical space. MiniFrag screening can represent thus a highly effective method for guiding optimisation of fragment-derived lead compounds.

We have collaborated with the Astex’ scientists on making MiniFrag library available to the research community in the most convenient format. Screening at 1M suggests that the fragments would be provided dry, ready for dissolution prior to protein soaking.

Catalog No.
Compounds
Amount
Format
Price

Catalog No.

MiniFrag-80

Compounds

80

Amount

10 mg

Format

dry samples formatted in individual sealed glass vials suitable for dissolution

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Library Design

The compounds in the MiniFrag Library offered by Enamine are identical to those proposed by Astex. Their structures and selection principles are described in O’Reilly et al. in Drug Discovery Today, Volume 24, Issue 5, May 2019, Pages 1081-1086. https://doi.org/10.1016/j.drudis.2019.03.009.

DSI-poised Library

DSI-poised Library

Designed for easy and rapid follow-up synthesis

860 compounds

Fragment screening is an efficient way of establishing initial points for drug discovery. However, seemingly simple small molecules don’t necessarily mean that their chemistry is not complex. Quite the contrary, fragment hits may be challenging to follow up. Synthesis routes can be long and rigid not allowing making small specific changes while growing, linking or merging the hit.

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It was shown by Cox et al., in Chem. Sci. 2016 that the compounds synthesised from a robust and general synthetic reaction can be prioritized for building fragment library. Identification of so-called “poised” bonds in a fragment means that a library of analogues can be rapidly elaborated using standard parallel chemistry. First poised library was developed at Diamond Light Source, UK (Diamond) and Structural Genomic Consortium, UK (SGC) in the frame of one of the iNEXT Joint Research Activities. Enamine collaborated with the joint research alliance in design of a next generation of DSI-poised Library. DSI stands for Diamond, SGC and iNEXT. On January 10 2018 Diamond and SGC announced that Enamine would become a key supplier of poised fragment and analogue libraries to the XChem Facility in Oxford, UK.

Most popular library formats

Catalog ID
Compounds
Amount
Format
Price

Catalog ID

DSI-860-10-Y-100

Compounds

860
3 plates

Amount

10 µL of 100 mM DMSO solutions

Plates and formats

384-well plates Greiner Cat. No 781280, 320 compounds per plate, first two and last two columns empty

Catalog ID

DSI-860-25-Y-100

Compounds

860
3 plates

Amount

25 µL of 100 mM solutions in DMSO

Plates and formats

384-well plates, 320 compounds per plate 1,2 & 23,24 columns empty

Catalog ID

DSI-860-3-Z-500

Compounds

860
1 plate

Amount

3 µL of 500 mM solutions in DMSO-D6

Plates and formats

1536-well microplates, Cat. No LP-0400, 1280 compounds per plate, 1-4 and 44-48 columns empty

Catalog ID

DSI-860-100-X-10

Compounds

860
11 plates

Amount

100 µL of 10 mM DMSO solutions

Plates and formats

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

Please request for any other options through our contact form. We will be happy to deliver our library in any convenient for your project formats.

Library Design

The original library developed by Diamond and SGC has been enhanced with a careful selection of fragments synthesized at Enamine via parallel chemistry from its building blocks, which are widely commercially available. Every researcher will be available to quickly synthesize analogues of the poised fragments because such building blocks are not complex and are exemplified with many analogues on the market. The reactions are frequently used in parallel chemistry: amide coupling, reductive amination, Suzuki-Miyaura coupling, aromatic nucleophilic substitution, synthesis of sulfonamides, ureas, etc.

Examples of the molecules

Molecular parameters distribution

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