Fragment Library
High quality compounds for fragment-based drug discovery
ChemBridge’s Fragment Library now offers more than 7,000 fragment compounds. These fragment compounds can be individually selected based on your criteria or diversity sub-sets can be purchased. This collection of fragment compounds is designed for fragment-based screening by high throughput X-ray crystallography, NMR, SPR and high concentration bioassay methodologies. The Fragment Library was chosen based upon the commonly accepted Astex Rule of Three1 plus additional property filters and using proprietary ChemBridge substructure filters.
View Fragment Library Data Sheet
Fragment Library Selection
Compounds within the Fragment Library are selected according to Astex Rule of Three considerations (MW ≤ 300, H-bond donors ≤ 3, H-bond acceptors ≤ 3, cLogP ≤ 3), rotatable bond count, calculated tPSA, and a cLogSw filter that has been applied for improved aqueous solubility. The commonly publicized cLogSw (predicted aqueous solubility) lower limit can be as low as -3.50, however, the -2.50 limit (approx. 3mM) applied by ChemBridge ensures a higher predicted aqueous solubility.
Fragment Library Specifications
| Fragment Library Values | Average Property Value | ||
|---|---|---|---|
| Molecular Weight | 150 to 300 | Molecular Weight | 225.06 |
| H-donors | ≤ 3 | H-donors | 1.22 |
| H-acceptors | ≤ 3 | H-acceptors | 2.33 |
| cLogP | ≤ 3 | cLogP | 1.27 |
| Rotatable Bonds | ≤ 3 | Rotatable Bonds | 2.01 |
| cLogSw | ≥ -2.50 | cLogSw | -1.68 |
| tPSA | ≤ 120 | tPSA | 49.66 |
¹Carr, R.A.E. et al., Drug Discovery Today, 2005, 10, 987-992.
Format
- Request MDL structure-data file (SDfiles) or ISIS Database (db) files for the Fragment Library compounds.
- Select individual fragment compounds or purchase diversity sub-sets of different sizes
(500, 1,000 or more compounds). - Fragment compounds are available in milligram or micromole amounts in powder form or dissolved in DMSO and plated to your requirements.
- All Fragment Library compounds have a minimum purity of 90% by ¹H-NMR and analytical data is provided with any order.
- Follow-up stock is available for resupply, subject to availability.
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