Chemspace Covalent Fragments Description Many drugs people have - PowerPoint PPT Presentation

Chemspace Covalent Fragments

Description Many drugs people have been using for a really long time are actually covalent binders. Examples of covalent modifiers include cancer and arthritis treatments and as antibacterial and antiviral agents. In the early years of drug discovery, compounds able to form covalent bonds with target protein were filtered out by substructure or consciously omitted as too reactive, promiscuous or toxic. Although reversibly binding ligands are commonly pursued, covalent fragments provide an alternative route to small-molecule probes. Compounds with covalent warhead that comply with Rule of 3 enable the access of protein regions that are difficult to target with “classical” ligands.

Selection Compounds for our Covalent Fragments library were picked from Chemspace Selected Screening set. All compounds comply with Ro3 and contain possible covalent binder. O O O O O O S OH O N O O OH S H F HN O F N O Cl O N N N SH N N NH 2 H O O O O O S C F N S O N N O O NH O S Library size : Covalent warheads include : 11 038 in-stock compounds alkyl thiols and halides, oxirane and oxetane rings, sulfonyl halides, Michael 25 665 make-on-demand compounds acceptors, carbamates, terminal alkynes and methylene-active compounds. You can order full set or selected subset based on your criteria; all compounds are supplied as powders, solutions, or dry films. Please contact us at sales@chem-space.com for more information.

PhyChem properties Heavy Atoms TPSA 50 50 40 40 % of compounds % of compounds 30 30 20 20 10 10 0 0 6 9 12 15 18 21 24 0 20 40 60 80 100 Fsp 3 Rings 30 50 25 40 % of compounds % of compounds 20 30 15 20 10 10 5 0 0 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1 0 1 2 3 4 5

Chemspace Compound sets Discover our Fragment Libraries : General Fragments Fluorine and Heavy Fragments • • 3D-Shaped Fragments Selected Fragments • • Acid and Amine Fragments Singleton Fragments • • Covalent Fragments Saturated and Spiro Fragments • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

Chemspace Compound sets Discover our Screening compounds : ChEMBL analogs High QED compounds • • CNS-Focused library Phenotypic Screening set • • Covalent Modifiers PPI Modulators • • Drug Impurities Pre-Plated compounds • • Drug Repurposing RNA-Targeted library • • Framework-Derived set Virtual Screening set • • All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!

Thank You! The Chemspace Team

Chemspace Covalent Fragments Description Many drugs people have - PowerPoint PPT Presentation

Chemspace Covalent Fragments Description Many drugs people have been using for a really long time are actually covalent binders. Examples of covalent modifiers include cancer and arthritis treatments and as antibacterial and antiviral agents.

Chemspace Modifiable Fragments Acid fragments and Amine fragments Description Presence of

Chemspace Heavy Fragments Description Aside of NMR, X ray crystallography is a technique that

Chemspace Covalent Modifiers Description Compounds that possess moieties able to react with

Chemspace Selected Fragments Description Hit follow-up usually shifts its physChem parameters to

Chemspace Saturated Fragments Description With shift from the highly aromatic/olefinic compounds

Chemspace Pre-Plated Compounds Description Discover our sets of Pre-Plated compounds! Fragments

Chemspace Spiro Fragments Description Spirocyclic fragment contributes both to rigidity and

Chemspace Fluorine Fragments Description Presence of Fluorine atom has been noticed to improve

Chemspace 3D-Shaped Fragments Description The shape of the molecule is an important factor in

Chemspace General Fragments Description Fragment-based approach has emerged as a powerful tool

Chemspace Framework-Derived Set Description We are willing to provide our users with various

Chemspace KNIME nodes Chemspace Search Chemspace KNIME nodes Chemspace Search and Chemspace

Chemspace Phenotypic Screening Set Description Phenotypic screening (PS) is one of the two major

Chemspace Virtual Screening Set Description Virtual screening (VS) has been a tool to identify

Chemspace ChEMBL sets Description Searching analogs to compounds with the known activity is

Chemspace RNA-targeted library Description RNAs participate in more cell mechanisms than it has

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