Title: Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds

Type Dataset Furtmann, Norbert, Hu, Ye, Gütschow, Michael, Bajorath, Jürgen (2015): Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds. Zenodo. Dataset. https://zenodo.org/record/17418

Authors: Furtmann, Norbert (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany. Pharmaceutical Institute, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany.) ; Hu, Ye (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.) ; Gütschow, Michael (Pharmaceutical Institute, University of Bonn, An der Immenburg 4, D-53121 Bonn, Germany.) ; Bajorath, Jürgen (Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB. The list of all 236, 292, 595 3D-cliffs that were identified from the Ki, IC50, and Ki/IC50 sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.

More information

• DOI: 10.5281/zenodo.17418

Subjects

• Activity cliffs, X-ray structures, ligand binding modes, matched molecular pairs, analog series, high-confidence activity data, compound mapping, networks

Dates

• Publication date: 2015
• Issued: May 07, 2015

Rights

• https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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