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Brominated Fragment Library

Crystallographic fragment-based drug discovery (FBDD) has been gaining high importance in modern pharmaceutical technology. Fragments, however, are poor binders, with their partial occupancy resulting in weak, difficult-to-fit electron density. The use of bromine-containing fragments and X-ray crystallography can address this challenge, as bromine can be located uniquely via anomalous scattering, and thus, provide further insight into the nature of the target surface pocket [1].

The Life Chemicals Brominated Fragment Library consists of more than 2,300 drug-like compounds with MW ≤ 350 and ClogP ≤ 3.5 selected from the Life Chemicals HTS Compound Collection and General Fragment Library. All the bromine-substituted fragments contain only one Br-atom. Other important parameters (such as HBA, HBD, Fsp3, RotB, TPSA) are included in the data file and can be used for selection with multiple restrictions.

In addition, we have designed a Diversity Screening Set of 960 structurally-diverse bromine-labeled fragments to provide the most-promising drug-like screening compounds in a convenient manner. These brominated fragment-like molecules possess a wide range of chemical structure dissimilarity and are compliant with in-house MedChem and PAINS structural filters [6-7].

The compound selection can be customized based on your requirements, cherry picking is available.

Please, contact us at orders@lifechemicals.com for any additional information and price quotations.

 Representative bromine-containing fragments

Figure 1. Representative bromine-containing fragments from the Screening Library

References

  1. Tiefenbrunn T. et al. Chem Biol Drug Des. 2014, 83, 141–148
  2. Peng H et al. Environ Sci Technol. 2016 Dec 6;50(23):12669-12677.
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