Billions of make-on-demand molecules
The REAL Space comprises 94.5B make-on-demand molecules and is currently the largest offer of synthetically accessible compounds. The REAL Space includes the compounds that are assembled via 169 well-validated parallel synthesis protocols applied to 202,620 in-stock qualified reagents and building blocks. The synthetic protocols include standard and advanced one-pot procedures. They differ in the number of steps, type of purification, and compound handling, and therefore in the effort required to deliver the products.
Enamine REAL Space is constantly evolving, providing researchers with more options to drive their projects forward.
The REAL Space is accessible as an enumerated dataset as well as a synthon-based space. The latter is not an enumerated database in a general sense: all search results are generated on the fly if they possess the same features as the query. The synthon-based REAL Space is currently accessible via InfiniSee or via synthons and rules to combine them.
IInfiniSee is a chemoinformatics software developed jointly with BioSolveIT. InfiniSee's vast resource allows for efficient hit exploration: from finding previously unknown analogs to scaffold hopping. Instead of using a Tanimoto similarity metric, the tool employs pharmacophore-style features, which are not tied rigidly to substructure patterns and are more related to the properties. Therefore, the tool provides an escape from the availability bias of current in-stock screening collections towards IP-free areas. Amazingly, but chemical space of 94.5B compounds is stored in an archive of merely a few hundred megabytes, and the average search time on a standard computer is between 2 and 4 minutes.
Some facts about accessing Enamine REAL Space via InfiniSee:
- the compounds generated are virtual, but they are the REAL – readily accessible
- synthesis time is 3-4 weeks with an average success rate of over 80%
- 94.5B molecules: the world's largest, ultra-fast searchable chemical space
- search time 2 to 4 minutes on average for a typical lead
- exceptional scaffold hopping capabilities to explore IP-free areas
Availability
Enamine REAL Space is available via:
- Pharos-3D (3D space and pharmacophore-based models for hit expansion, scaffold hopping and lead optimization)
- Hyperspace (2D pharmacophore descriptors; substructure & similarity search)
- exaScreen (3D search)
It is also available via BiosolveIT`s:
- FTrees (fuzzy pharmacophore search)
- SpaceLight (fingerprint/Tanimoto similarity)
- SpaceMACS (substructure matching)
More info here.
You can download and try InfiniSee here.
Help
InfiniSee is super-easy to use. Yet, just in case, here is a little bit of help.
The world’s largest collection of Acrylamides
42 182 in stock and over 31.5M in REAL Database
Covalent modifiers have re-emerged as a drug design strategy due to more and more examples of their successful applications and safety. Acrylamides are the most frequently used covalent warheads with proven moderate reactivity and high selectivity to cysteine residue. Our efforts in synthesis of new covalent binders with acrylamide warhead yielded a collection of over 34 900 compounds – the largest source of commercially available acrylamides.
Typical Formats
Catalog No.
sACR-4160-10-Y-10
Compounds
4 160
13 plates
Amount
10 µL of 10 mM DMSO solutions
Plates and formats
384-well plates Greiner 781280, 320 compounds per plate, first two and last two columns empty
Price
Catalog No.
fACR-2240-25-Y-100
Compounds
2 240
7 plates
Amount
25 µL of 100 mM DMSO solutions
Plates and formats
384-well plates Greiner 781280, 320 compounds per plate, first two and last two columns empty
Price
Catalog No.
sACR-4160-50-X-10
Compounds
4 160
52 plates
Amount
50 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
Price
Download SD files
Acrylamides in stock
42 182 compounds for cherry-picking
REAL Acrylamides
ship in 3 weeks, >80% success rate
31.5M compounds
Plated libraries in stock:
Key features
- Unprecedented Novelty of our acrylamides supported by continuous enrichment with the latest Enamine’s building blocks and unique amines. Over 2 000 new acrylamides are synthesized each year.
- High Diversity of core structures ensured by careful selection of diverse intermediates possessing variety of chemotypes.
- Ready-to-use non-overlapping pre-plated sets can be promptly supplied in customized format only within 1-2 weeks:
Representative examples of well-known actives bearing acrylamide moiety and similar structures from Enamine’s in-stock Acrylamides:
All compounds are 90%+ pure (LCMS and/or NMR analysis) and can be delivered as dry powders or in any customized plated formats. Identified hits can be readily re-synthesized and followed with analogs in stock or fast parallel synthesis within only 3 weeks.
You can acquire new compounds from our pool of 31.5M REAL acrylamides. Synthesis takes only 3-4 weeks yielding over 80% of the selected compounds.
Link on the SD file with almost 31.5M of new Acrylamides accessible within only 3-4 weeks.
The world-largest and most diverse
50 272 compounds
Since 2000s, when the “Escape from Flatland” concept implying increase of saturation degree (Fsp3) and presence of chiral centers was introduced, numerous medicinal chemistry projects involving design and screening of sp3-enriched structures have appeared.
sp3 rich Fragments have been selected from Enamine Screening & Building Blocks Collections by applying strict Ro3 criteria, with Fsp3 cutoff at 0.47, and standard industry affiliated filters including PAINS. The final set of compounds has been evaluated to exclude simple reagents and trivial chemotypes resulting in a library of over 50 272 small molecules available for cherry-picking. Since the fragments with aromatic moieties are believed to demonstrate improved hit rate in screening, the set was enriched with compounds having the optimal Fsp3 values (0.47–0.75).
Novelty, high chemical and structural diversity of Enamine's sp3 rich fragments will make more efficient any search of new ligands for challenging targets.
Examples of the molecules
72 049 compounds
Enamine Premium Collection contains 72 049 compounds having most favorable physicochemical properties (high Fsp3, low LogP and MW). They have been synthesized in our lead-oriented synthesis program. Remarkable success achieved by Enamine in synthesizing novel lead-like compound libraries is explained by usage of robust and sustainable chemical methodology which concept is based on development of the building block inventory. While designing new molecular scaffolds we not only address the issue of physicochemical properties and pharmacophore composition of the derived compounds but also the cost factor related to follow-up of the found hits. Owing to the high degree of chemistry validation and availability of the analogous building blocks from our catalog the hit-to-lead process runs fast and smoothly.
Examples of compounds from Premium collection
1 952 636 compounds
Enamine HTS Collection contains 1 952 636 diverse screening compounds. The collection encompasses versatile chemotypes developed within a couple of decades of chemical research at Enamine and its partner academic organizations. These compounds frequently have unusual structures and unique properties. The collection is particularly recommended for the researchers looking for most diverse screening set.
Examples of compounds from HTS collection
Z838844620
MW 399.2
cLogP 0.53
Z56866051
MW 378.3
cLogP 4.84
