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2 000 new building blocks are synthesized monthly. Here is an important update to our MedChem Highlights from March 2021

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  • 05 April 2021   News

    Open positions for Postdocs and Research Scientists

    We still have several funded Postdoc positions in organic chemistry to work at Enamine Ltd. (Ukraine, Kyiv) on a ERC-project “Saturated bioisosteres of benzene.”

    Start: any time.
    Please, send the application documents (motivation letter, CV, list of publications, recommendation letters) to Pavel.MykhailiukATmail.enamine.net

  • 01 March 2021   News

    Lumobiotics GmbH is part of an European consortial Project

    We are happy to announce the start of Project ALISE supported by European Commission under Horizon 2020 MSCA-RISE. As the coordinator of the Project, Enamine is involved in the development of light-controllable antibody peptide conjugates pushing the boundaries of photopharmacology towards clinical applications.

  • 24 February 2021   Press Releases

    Enamine extend collaboration with prominent Swiss Biotech

    A new multi-year drug discovery agreement will focus on CNS drug discovery

    Kyiv, Ukraine, February 24 2021 - Enamine Ltd. a provider of drug discovery services empowered with the world’s largest collections of building blocks, fragments and screening compounds announced today that it has extended its long-standing research collaboration with Addex Therapeutics Ltd (SIX: ADXN and Nasdaq: ADXN), a clinical-stage pharmaceutical company specialized in allosteric modulation-based drug discovery and development. Enamine is providing Addex with its integrated capability in medicinal chemistry, pharmacology and ADME/PK (Absorption, Distribution, Metabolism, Excretion/Pharmacokinetics) to efficiently support Addex’ small molecule CNS drug discovery programs.

    Read press release

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DKK-1 Inhibitors library

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3 010 compounds

We used both docking and ligand-based approaches to assemble this subset. Specifically, the DKK1/LRP6 protein-protein interaction (PPI) interface was utilized to select matching ligands from our selection of drug-like compounds (2 790 127 total available molecules). For the docking approach we took into consideration data on analogues of NCI8642, a reported DKK-1/LRP6 interaction inhibitor. Specifically, we focused our design on topological and charge distribution features of the critical Dkk-1 loop that binds to LRP6. We reasoned that blocking/destabilizing this loop feature of the DKK-1/LRP6 PPI may yield modulators and/or activators of Wnt signaling while maintaining ‘normal’ Wnt-Fz-LRP6 signaling.

Fig. 1.Binding interface between LRP6 protein and representative ligand from the focused subset.

For the ligand-based approach we used known DKK-1 inhibitor WAY 262611.

Total library size is 3 014 lead-like compounds.

Fig. 2.(a) Pharmacophore model based on WAY-316606; orange – aromatic/heteroaromatic groups, green-hydrophobic pharmacophore (halogen, CF 3, CHF 2, Me, Et, iPr etc.), blue-positively charged moiety ( +NH 3Alk, +NH 2Alk 2, +NHAlk 3etc.); (b) Superposition of WAY-316606 and our pharmacophore construct used in (sub)library design.

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