3D Shape Diverse Fragment Library
Unique 3D diversity among shaped molecules
1 200 compounds
Enamine has been working on synthesis of new sp3-rich heterocycles and expanding of spirocyclic chemistry already over 16 years. Our own research in this area enabled synthesis of large variety of 3D shaped molecules that are well represented in stock screening collection. Synthesis of derivatized series of aliphatic and sterically hindered cores, often exclusive only for Enamine, led to a number of readily available analogs that is a crucial point in fragment hit optimization and follow-up stage.
Most popular Library Formats
Catalog ID
3DF-1200-Y-10
Compounds
1 200 4 plates
Amount
10 µL of 100 mM DMSO stock solutions
Plates and formats
384-well microplates, Echo qualified Labcyte, 320 compounds per plate
Price
Catalog ID
3DF-1200-X-25
Compounds
1 200 15 plates
Amount
25 µL of 100 mM DMSO stock solutions
Plates and formats
96-well plates, Greiner Cat. No 650201, round (U) bottom, 80 compounds per plate, 1 & 12 columns empty
Price
Catalog ID
3DF-1200-X-50
Compounds
1 200 15 plates
Amount
50 µL of 100 mM DMSO stock solutions
Plates and formats
96-well plates, Greiner Cat. No 650201, round (U) bottom, 80 compounds per plate, 1 & 12 columns empty
Price
Please request for any other options through our contact form. We will be happy to deliver our library in any convenient for your project formats.
Library Design
- Ro3 compliant dataset was refined with strict MedChem filters (FAF-Drugs3) and F sp 3cut-off 0.35
- 3D-dimensionality criteria: NPR1≥ 0.15; NPR2≥ 1.15 – value of npr1 (PMI plot 1)
- K-mean clustering of preselected 8 000 3D fragments has been carried out using NPR1/2 values. Only centroid molecules were included in the library, PMI plot 2
PMI plot 1: green dots correspond to 8 000 compounds indicated as 3D Fragments Set from Enamine in-stock Ro3 compliant molecules (grey dots).
PMI plot 2: distribution of molecules in the library (centroids, blue spots) among of 8 000 of 3D-shaped initial set.
Examples of the molecules in the library
Distribution of ring systems among the library
Molecular Properties
