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Essential Fragment Library

320 compounds

The library was designed in cooperation with research group at University of Cambridge, UK, to be a universal tool for initial screen of novel targets. All compounds in the library have been tested for water solubility and chemical stability in buffer solution to afford small fragment subset of 191 qualitative compounds. Our Essential Fragments are especially suitable for the purposes limited by different factors, e.g. validation of new targets, excessive cost of setting up a library for one or two targets, assay particularities etc. In these cases thorough selection of high quality of compounds is extremely important for the successful research.

The following features make Enamine’s Essential Library an attractive tool for initial fragment screening:

  • Design is based on privileged fragments - frequently reported hits and scaffolds derived from experimentally determined structures of protein-ligand complexes reported in PDB.
  • Confirmed water solubility at least at 1mM concentration in PBS buffer, 1% DMSO. Nephelometry-based solubility assay.
  • Experimentally confirmed chemical stability in water buffer solution (pH 7.0±0.5) for 24 hours at stabilized 30°C. LC/GC-MS methods have been used.
  • Compounds with fluorescence interference at 488 or 520 nm and as well as compounds with affinity to CMD-coated surfaces were removed.
Parameter Range
MW 100 … 250
ClogP -1.5 … 2.5
Hb Acceptors 0 … 3
Hb Donors 0 … 3
TPSA ≤ 60 Å2

Selection algorithm

Manual selection: indoles 20%, quinoline 18%, qunazoline 5%, morpholines 20%, pyrimidines 15%, carboxylic acids preferred. Fragments reported in PDB, CREDO, iPPI-DB were included in the library

Filters applied

Reactive groups, undesired functionalities and cores, compounds with fluorescence interference at 488 nm or 520 nm

The Essential fragments can be used in different screening assays such as fluorescence polarization anisotropy, SPR, ligand-based NMR and thermal shift.

Representative examples of compounds from Essential Fragment Library

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