Fragment-based drug discovery (FBDD) can rapidly identify small fragments that bind weakly and fragments that can bind to multiple sites simultaneously, and then further structural optimization can be performed to obtain potential drug compounds. Therefore, crystallographic fragment-based method is of vital importance in modern pharmaceutical technology. However, the fragment is a poor binder, and its partial occupancy results in a weak and difficult-to-fit electron density. The location of the fragment bound to the target protein can be identified via the presence of the bromine atom in the X-ray analysis. Scientists use bromine-containing fragments and X-ray crystallography to effectively solve this problem since bromine can be uniquely located through abnormal scattering, thereby helping to investigate the the nature of the target surface pocket. At BOC Sciences, our Brominated Fragment Library contains 1,500 brominated fragments, which can be more easily identified by X-ray crystallography that bind to the target active site.
Figure 1. Unbiased electron density for Br27 is shown in blue, contoured at 1σ; bromine anomalous signal is shown in green, contoured at 4σ. (Tiefenbrunn, T.; et al. 2014)
Brominated Fragment Library Characteristics
At BOC Sciences, our novel Brominated Fragment Library contains more than 2,500 drug-like compounds, which is a reliable source of high-quality fragments. We cooperate with leading experts in the field of FBDD to design and supply top-level fragment libraries, aiming to meet different requirement of each client.
Table1. The summary of the BOC Sciences Brominated Fragments characteristics
| Parameter | Value |
| MW | <350 |
| ClogP | <3.5 |
| Number of Rotatable Bonds | ≤10 |
| Number of H Donors | ≤5 |
| Number of H Acceptors | ≤5 |
| TPSA | ≤100 Å2 |
| Compounds with ‘undesirable’ functionalities | Removed |
| Number of Ring | >0 |
| SLogP | ≤3 |
| Fsp3 | <1 |
Features of Brominated Fragment Library
- A wide range of chemical structure dissimilarity and are compliant with in-house PAINS structural filters
- Our Brominated Fragment Library is mainly guided by the well-known Rule of Three
- A variety of physical and chemical parameters and medicinal chemical structure filters are applied to design our unique Brominated Fragment Library
- A carefully collected a Diversity Screening Set of 960 structurally-diverse bromine-labeled fragments is available to provide the most-promising drug-like screening compounds
- All the bromine-substituted fragments contain only one Br-atom
- Cherry-picking service is provided
What We Deliver
- Delivered within 2 weeks in any customer-preferred format
- Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
- All compounds have a minimum purity of 90% assessed by 1H NMR
- Analytical data is provided
BOC Sciences provides professional, rapid and high-quality services of Brominated Fragment Library design at competitive prices for global customers. Personalized and customized services of Brominated Fragment Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!
Reference
- Tiefenbrunn, T.; et al. Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease. Chemical Biology & Drug Design. 2014. 83(2): 141-148.
