New chemical space for discovery
REAL® Compounds are an extension to our stock Screening Collection. They are REadily AccessibLe through validated parallel synthesis using our in-stock building blocks. Ordering REAL Compounds is as easy as if they were available from stock.
Some applications include:
- Hit exploration
- Compound collection enhancement
- AI-based lead discovery
- Ultra-large virtual screening
Quick facts
- Over 64.9B novel compounds for cherry-picking
- Ship from 3 weeks
- Over 80% compounds delivered
How to access
- REAL Database. This is a database of currently 9.6B enumerated compounds, which is publicly available and free to download.
- REAL Space. A convenient chemoinformatics tool operated with infiniSee developed by BioSolveIT generates REAL Compounds on the fly. REAL Space compounds have also been enumerated in a separate effort. This database is provided on request.
- xREAL Space. 2.4 trillion molecules! This Space is available through infiniSee xREAL developed by BioSolveIT. Also available through Chemspace via their Discovery Services.
- REAL Database Subsets. A practical way to start exploring REAL Database.
- Online search. You can conveniently search for REAL Compounds using substructure and similarity queries on EnamineStore.com providing access to the entire REAL Database.
Novelty
REAL Compounds are a next generation screening compound collection that allows reaching billions of previously unknown structures. Enamine continuously develops new and innovative building blocks. These building blocks provide access to enumerated libraries of novel REAL Compounds. In most cases, Enamine provides an option of supplying these compounds without publishing them in its stock catalogues and SciFinder.
Diversity
REAL Database has over 14 million Bemis-Murcko frameworks (BMF’s). We achieved this enormous variety of frameworks with 137 000 building blocks used in 167 synthetic protocols. A diversity subset of REAL Database is available here.
Drug-likeness
Ro5 and Veber's rule compliant:
- MW ≤500
- SlogP ≤ 5
- HBA ≤ 10
- HBD ≤ 5
- RotBonds ≤ 10
- TPSA ≤ 140
Prices
All REAL Compounds have flat prices. They come from two categories.
- s-REAL Compounds are synthesized via standard 1-2 step procedures with 80%+ success rate.
- m-REAL Compounds are 50% more expensive than s-REAL Compounds because their synthesis involves either multistep synthesis procedures, or use of expensive building blocks, or the products require special purification.
Ideas for a quick start
- Diversity set. You can make a plot screen of REAL Compounds using a diverse subset from REAL Database
- Download infiniSee and run search within 64.9B compounds on an ordinary computer
- Online search. You can conveniently search for REAL Compounds on EnamineStore.com providing access to the entire REAL Database.
Yes, REAL Compounds are not in stock, but...
- All building blocks available in OUR stock
- Each building block has already been tested to comply with synthesis procedure
- We know in advance which of the synthesis protocols developed in-house to use
...we deliver as if the compounds were available from stock
Selected publications on the use of REAL Compounds
-
Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening.
Tuerkova A, Bongers B, Norinder U, Ungvári O, Szekely V, Tarnovskiy A, et al. ChemRxiv 2021, in press. DOI: 10.26434/chemrxiv-2021-whpsw -
Structures of the σ2 receptor enable docking for bioactive ligand discovery.
Alon, A., Lyu, J., Braz, J.M. et al. Nature 2021, 600, 759-764. DOI: 10.1038/s41586-021-04175-x -
Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
Sadybekov, A.A., Sadybekov, A.V., Liu, Y. et al. Nature 2021. DOI: 10.1038/s41586-021-04220-9 -
An open-source drug discovery platform enables ultra-large virtual screens.
Gorgulla, C., Boeszoermenyi, A., Wang, ZF. et al. Nature 2020 580, 663-668. DOI: 10.1038/s41586-020-2117-z
