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.
Typical Formats
Catalog No.
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 No.
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, 1 & 12 columns empty, 80 compounds per plate
Price
Catalog No.
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, 1 & 12 columns empty, 80 compounds per plate
Price
Download SD file
Library code: 3DF-1200
Version: 27 May 2021
1 200 compounds
at 100 mM in DMSO
Library design
- Ro3 compliant dataset was refined with strict MedChem filters (FAF-Drugs3) and Fsp3cut-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
Examples of the molecules in the library
Distribution of ring systems among the library
Molecular properties
