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Featured Products

Pre-plated Diversity Set (PS7)

new

We present the latest selection of 50,000 drug-like screening compounds picked out by means of dissimilarity search from newly synthesized small molecules. They are available as complementary Diversity Subsets of 5,000, 10,000, 15,000, and 20,000 drug-like compounds with no structure overlap. Additionally, we offer up to 130,000 compound supersets as ideal tools for broad-spectrum HTS campaigns (multi-target or phenotypic screening, new targets).

Collection of Fragment Libraries for FBDD

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We present our recently-updated collection of over 58,000 fragments, readily available for fragment-based drug discovery projects. Specific subsets are designed to provide the most suitable drug-discovery solutions for different research approaches: fluorinated and brominated fragments, potential covalent binders, high solubility subset, as well as Fsp3-enriched and 3D fragments. Moreover, there is a number of assay-ready Pre-plated Fragment Screening Sets.

Deubiquitinase Screening Libraries

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Our brand-new Deubiquitinase Focused Library contains over 15,300 potential deubiquitinase inhibitors selected using a 2D fingerprint similarity search, focusing primarily on two ubiquitin carboxyl-terminal hydrolases UCH1 and UCH2. At the same time, the Deubiquitinase Targeted Library of 3,300 screening compounds targets the first pair of representatives (USP1/USP2) of the ubiquitin-specific protease superfamily and UBA5 of the E1 class.

Cysteine Protease Screening Libraries

updated

Cysteine proteases are promising drug targets for various diseases: cancer, cardiovascular and inflammatory diseases, thrombosis, AIDS, pancreatitis, and neurological disorders. To facilitate small-molecule HTS in cysteine protease-related drug discovery projects, we designed two dedicated Screening Sets of drug-like molecules that are potential cysteine protease modulators.

Lead-like Screening Compound Library

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This comprehensive Screening Set contains over 32,400 lead-like structurally-diverse screening compounds that possess slightly decreased values of physicochemical parameters (molecular weight, lipophilicity, total number of rotatable bonds, hydrogen bond donors, and acceptors), which essentially expands potential chemical space for further lead optimization. Toxicophore and undesired functionalities, as well as trivial chemotypes were removed.

Allosteric Kinase Screening Compound Library

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We have selected almost 1,000 novel drug-like screening compounds that are potential allosteric kinase inhibitors and modulators, which should target allosteric pockets of kinases rather than their ATP site. Four types of possible allosteric kinase sites were considered. Only drug-like compounds were selected, while simple reagents and trivial chemotypes were excluded to facilitate efficient drug discovery.

Antituberculosis Screening Compound Libraries

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We present the original selection of drug-like screening compounds aiming at key protein targets to facilitate HTS efforts in anti-TB drug discovery research. Analogs of known tuberculosis inhibitors employing organism- and single-protein-type bioactivity records were selected with a similarity search. Additionally, molecular docking provided potential antituberculosis agents capable of binding with InhA, DprE, and RmlC enzymes.

Antibacterial Screening Compound Library

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Explore over 18,000 drug-like molecules with potential bacterial inhibitory activity against different gram-positive and gram-negative bacteria species, as well as bacteria-related protein targets. The focused screening set, selected with 2D fingerprint similarity, open for cherry-picking and available in the pre-plated format. Additional docking-based compound set against the most relevant pneumonia-causing bacterial drug targets was selected by virtual molecular screening.