Structural Requirements of Isoquinolones as Novel Selective c-Jun N-terminal Kinase 1 Inhibitors: 2D and 3D QSAR Analyses
Version of Record online: 28 JAN 2011
© 2011 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 77, Issue 4, pages 248–254, April 2011
How to Cite
Du, J., Xi, L., Lei, B., Liu, H. and Yao, X. (2011), Structural Requirements of Isoquinolones as Novel Selective c-Jun N-terminal Kinase 1 Inhibitors: 2D and 3D QSAR Analyses. Chemical Biology & Drug Design, 77: 248–254. doi: 10.1111/j.1747-0285.2010.01068.x
- Issue online: 11 MAR 2011
- Version of Record online: 28 JAN 2011
- Accepted manuscript online: 11 DEC 2010 03:12AM EST
- Received 27 August 2010, revised 26 September 2010 and accepted for publication 6 December 2010
Figure S1. Schematic representation of interactions between compound 17 and the JNK1 produced using the Ligplot program developed by Wallace et al.
Figure S2. Compound 17 docked in the binding pocket of JNK1 (cyan) aligned with JNK3 co-crystallized with compound 18 (PDB code: 2ZDU) (gray).
Figure S3. Molecular surface of the active pocket of JNK1 with docked compound 17 produced using the PyMOL program.
Table S1. Structures and biological activities of the studied JNK1 inhibitors.
Table S2. The predicted activities (PA) from GA-MLR and CoMFA models compared with the experimental activities (EA) and the errors.
Table S3. Structures and predicted pIC50 values of the designed compounds and compound 17.
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