Fragments of high MedChem tractability
The largest enumerated database of synthetically feasible molecules
Impurity Reference Standards
Diverse covalent warheads with balanced reactivity
2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from April 2020
15 April 2020
Today Enamine, a leading provider of small molecules and drug discovery services, Chemspace, an online catalog with the largest offer of small molecules to search and buy, and Blue Dolphin Lead Discovery, a research organization focused on a fee-for-service virtual screening, announced the launch of the collaboration to support drug discovery projects.
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30 March 2020
An international group of scientists from academia and industry, including Enamine, is trying to help combat COVID-19. This effort began when Chinese scientists worked rapidly to determine the structure of the novel SARS‑CoV‑2 main protease (Mpro), which triggered a massive crystal-based fragment screen at the XChem facility at UK’s Diamond Light Source. For more details, please visit https://www.diamond.ac.uk/covid-19. With the same urgency, the scientists are now trying to progress these data towards what is desperately needed: effective, easy-to-make anti-COVID drugs https://covid.postera.ai/covid.
11 March 2020
Enamine Ltd. and Astex Pharmaceuticals (UK) have cooperated to provide wide access to Astex’ MiniFrag library, an efficient Fragment-based Drug Discovery tool for identification of hot and warm spots of protein targets. The Library is readily available from Enamine in any suitable format, including dry samples or assay-ready high concentration (1M, 100mM) aqueous soaks in containers of preferred type. The detected MiniFrag hits can be followed-up with a wide range of stock available and synthetically feasible derivatives as well as with building blocks for introduction of the relevant structural features for lead optimization.
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β-Catenin/TCF4 Protein-Protein Interaction Inhibitors library
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. 2 701 170 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.