Enamine’s covalent fragments produce potent and unique hits
In a recent JACS paper several academic groups collaborated on discovery of novel covalent inhibitors using a library of 993 acrylamides and chloroacetamides sourced from Enamine’s covalent fragment collection. The design was focusing on mild electrophiles that were supposed to overcome the selectivity challenge. The library was characterized by a new high-throughput thiol-reactivity assay and screened against 10 cysteine-containing proteins. Potent and unique primary hits have been found in the majority (7 out of 10) of cases.
A refined library used in the research with a few frequent hitters and excessively reactive fragments removed is available from Enamine on request >
Ref.: J. Am. Chem. Soc. 2019, 141, 8951−8968
Reach out to new chemical space breaking the availability bias: 11 000 000 000 molecules and beyond
Atomwise and Enamine to Advance Pediatric Oncology With the World’s First and Largest Ten Billion Compound Virtual Screen
10 Billion REAL compounds will be searched using AI powered drug screening platform to find novel small molecules for the treatment of pediatric cancers. In collaboration with academic researchers, Atomwise and Enamine said the “10-to-the-10 program” will seek to maximize the opportunity to develop drugs for new target proteins to inhibit cancer growth and metastasis. Read PRESS RELEASE >
The world’s largest collection of building blocks in stock: 174 123 and counting
In a recent JACS paper several academic groups collaborated on discovery of novel covalent inhibitors using a library of 993 acrylamides and chloroacetamides sourced from Enamine’s covalent fragment collection. The design was focusing on mild electrophiles that were supposed to overcome the selectivity challenge. The library was characterized by a new high-throughput thiol-reactivity assay and screened against 10 cysteine-containing proteins. Potent and unique primary hits have been found in the majority (7 out of 10) of cases.
Atomwise, Enamine, and top university researchers collaborate to discovery novel small molecules for the treatment of pediatric cancers using the power of AI and novel chemistry.
Enamine and H. Lundbeck A/S (Lundbeck) announced the expansion of their research collaboration. Enamine will support Lundbeck’s in-house discovery chemistry competencies with three principal assets enabling Lundbeck to optimally identify and develop hit series in its multiple research programs. A large diverse library of 100 000 new screening compounds was done for hit finding activities on numerous therapeutic targets. Enamine’s make-on-demand REAL compounds are for efficient access to billions of novel chemical compounds. Enamine FTE increased dedicated team of chemists to effectively support Lundbeck on all hit related follow-up activities backed by immediate access to over 170 000 building blocks in Enamine’s inventory.
Enamine is a global supplier driven by people with passion to Chemistry. Over twenty years we have been committed to serving our customers in diversified markets ranging from screening libraries discovery to building blocks for medicinal chemistry and biological screening services. In order to meet their high expectations, we have gathered a team of motivated chemists and biologists and equipped our numerous labs and production facilities with state of the art equipment and quality control systems. We are constantly developing to address the challenges of dynamically evolving drug discovery industry.
With the thought of our customers, we have adopted high level of business process automation and resource management to timely deliver products of highest quality and competitive prices. Over the years we have created smart IT systems simplifying life for our employees and making business more efficient.
In order to model the interaction interface between β-catenin and Tcf-4 we used reported structural data (ACS Chem. Biol.2014, 9, 193−201) to identify critical contacts including intriguing protonated pyridine (cation) – π-interaction between docked ligand and Arg474/515 tweezers. Taking into consideration topology of the hydrophobic pocket and H-bond of the aromatic NH2 group with protein’s Lys508 residue we built a respective pharmacophore model (Fig. 1). Docking and scoring of our medchem screening set (ca. 2 633 614 diverse drug-like compounds) yielded a focused selection of ca. 1 771 prioritized small molecules immediately available for screening.
Fig. 1.Binding interface between β-catenin and representative ligand from the focused subset.
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