York 3D (Live)

The York 3D library was designed to be highly 3D in character. Compounds were selected on the basis that they occupied under-represented areas of 3D chemical space (as determined by principal moments of inertia (PMI) analysis).  The work was carried out by Peter O'Brien's and Rod Hubbard's group (University of York) in a collaborative project with pharmaceutical companies (Vernalis, Asahi Kasei Pharma Corporation, Pfizer, AstraZeneca, Eli Lilly and Astex Pharmaceuticals). Fragments in this library have the following features:

• Rule of 3 compliant
• 3-Dimensional shapes
• Substituted aliphatic heterocycles
• Suitable functional handles for synthetic elaboration

Compounds: 

• 106 compounds
• 500 mM in d6-DMSO
• 100 mM in EG

SMILES: click to download the York 3D plate map.

For follow-ups, please contact: Peter O’Brien

PUBLICATION to cite:

Part of the library is described in the following paper:

T. D. Downes et al., Design and Synthesis of 56 Shape-Diverse 3D Fragments, Chem. Eur. J. 2020, 26, 8969-8975. https://doi.org/10.1002/chem.202001123

ACKNOWLEDGEMENT text to use: 

The York 3D library was designed and synthesised by T. D. Downes, S. P. Jones, H. F. Klein, M. C. Wheldon, M. Atobe, P. S. Bond, J. D. Firth, R. Appiani, R. E. Hubbard and P. O’Brien (University of York). We are grateful to support from Asahi Kasei Pharma Corporation, Astex Pharmaceuticals, AstraZenca, Eli Lilly, Pfizer and Vernalis.