Fragment-based · 3,200 compounds
FBL – Fragment-Based Library
3,200 small, structurally diverse fragments (FBL-3200) with low molecular weight and high solubility, assembled for fragment-based drug discovery.
TimTec FBL (Fragment-Based Library) gathers structurally diverse, low-molecular-weight, highly soluble fragments for fragment-based drug discovery. Typical criteria include MW 110–290, cLogP ≤ 2.5, HBA ≤ 5, HBD ≤ 3, rotatable bonds ≤ 5, heavy atoms ≤ 20, and 0–3 rings. Offered dry or in DMSO. Fragments support early structure-based optimization and economical precursor screens when classical HTS is difficult for a target.
The set of 3,200 fragments (FBL-3200) is intended for customized subset selection; some techniques, especially those that use fragment mixtures, can approach the full collection. Design criteria balance structural diversity and versatility, extending beyond Rule-of-3 restrictions, with larger fragments of up to three rings.
FBL design criteria
| Parameter | Range |
|---|---|
| MW | 110–290 |
| cLogP | ≤ 2.5 |
| HBA | ≤ 5 |
| HBD | ≤ 3 |
| Rotatable bonds | ≤ 5 |
| Heavy atoms (non-hydrogen) | ≤ 20 |
| Rings | 0–3 |
| Polar surface area | Not defined |
| LogS (calculated) | >10−3 |
| Concentration | 1.5 mM |
| Potential Ki/Kd | ~0.1–1.0 mM |
Calculations are performed using TimTec proprietary software ChemDBsoft. Compounds can be delivered in dry form in custom milligram or micromolar amounts, or as freshly prepared DMSO solution aliquots.
Published screens that used FBL
These are literature reports, not TimTec efficacy claims:
- Meiby, E.; Knapp, S.; et al. Fragment screening of cyclin G-associated kinase by weak affinity chromatography. Anal. Bioanal. Chem. 2012, 404(8), 2417–2425. doi:10.1007/s00216-012-6335-6. TimTec FBL (3,200 fragments) used for GAK / WAC–MS; ST088036 among the highest-ranked hits.
- Duong-Thi, M.-D.; Bergström, M.; et al. High-throughput fragment screening by affinity LC-MS. J. Biomol. Screen. 2013, 18(2), 160–171. doi:10.1177/1087057112459271. TimTec FBL subset; selective hit ST036785 at human α-thrombin.
- Duong-Thi, M.-D.; Bergström, M.; et al. Weak affinity chromatography for evaluation of stereoisomers in early drug discovery. J. Biomol. Screen. 2013. doi:10.1177/1087057113480391. Follow-on WAC stereoisomer work from the same FBL series.
- Duong-Thi, M.-D.; Bergström, M.; et al. Lipodisks integrated with weak affinity chromatography enable fragment screening of integral membrane proteins. Analyst 2016, 141(3), 981–988. doi:10.1039/c5an02105g. TimTec fragment set PO6300-FBL-3200.
Ask for the current SDF and subset files before designing a campaign. The contents can change as lots are retired or replaced.