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Title: Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds      
dateReleased:
05-07-2015
privacy:
information not avaiable
aggregation:
instance of dataset
dateCreated:
05-07-2015
refinement:
raw
ID:
doi:10.5281/ZENODO.17418
creators:
Furtmann, Norbert
Hu, Ye
Gütschow, Michael
Bajorath, Jürgen
availability:
available
types:
other
description:
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.
accessURL: https://doi.org/10.5281/ZENODO.17418
storedIn:
Zenodo
qualifier:
not compressed
format:
HTML
accessType:
landing page
authentication:
none
authorization:
none
abbreviation:
ZENODO
homePage: https://zenodo.org/
ID:
SCR:004129
name:
ZENODO

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