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 Сompounds 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
- Over 31B novel compounds for cherry-picking
- Shipping in 3 weeks
- Over 80% compounds delivered
How to access
- REAL Database. This is a database of currently 5.5B 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.
- REAL Libraries. Specially enumerated libraries of REAL Compounds focused on popular chemotypes.
- Online search. You can conveniently search for REAL Compounds using substructure and similarity queries on EnamineStore.com providing access to the entire REAL Database.
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 catalogs and SciFinder.
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.
“Rule of 5“ and Veber's rule compliant:
- MW ≤ 500
- SlogP ≤ 5
- HBA ≤ 10
- HBD ≤ 5
- rotatable bonds ≤ 10
- TPSA ≤ 140
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 quick pilot screen of REAL Compounds using a diverse subset from REAL Database
- Download infiniSee and run search within 31B 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 are 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
Statistics from 2021:
- Over 300 000 REAL Compounds synthesized
- 400 Clients served with over 2 000 orders
- 88% average success rate across all orders
Selected publications on the use of REAL Compounds
- Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
Luttens A., Gullberg H., Abdurakhmanov E. et al. J. Am. Chem. Soc. 2022, 144 (7), 2905–2920. DOI: 10.1021/jacs.1c08402
- Overlap of on-demand ultra-large combinatorial spaces with on-the-shelf drug-like libraries.
Perebyinis M., Rognan D. Molecular Informatics 2022. DOI: 10.1002/minf.202200163
- Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
Sadybekov, A.A., Sadybekov, A.V., Liu, Y. et al. Nature 2022, 601, 452-459. DOI: 10.1038/s41586-021-04220-9
- 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
- Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine-learning based Virtual Screening.
Tuerkova A, Bongers B, Norinder U, Ungvári O, Szekely V, Tarnovskiy A, et al. ChemRxiv 2021. DOI: 10.26434/chemrxiv-2021-whpsw
- 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