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
Recent News
15 April 2020
Press Releases
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.
Read press release
30 March 2020
News
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
Press Releases
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.
Read press release
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.
[submenu-wnt-lib][/submenu-wnt-lib]
