PDB 2R9S deposited: 2007-09-13 modified: 2011-07-13
Title c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor
Authors Chen, W., Duckett, D., Habel, J., Jiang, R., Kamenecka, T.M., Ling, Y.Y., LoGrasso, P.
Structure factors resolution 2.4 rfactor 0.205 rfree 0.29
DPI 0.84 theoretical min: 0.37

The structure-based design and synthesis of a novel series of c-Jun N-terminal kinase (JNK) inhibitors with selectivity against p38 is reported. The unique structure of 3,5-disubstituted quinolines (2) was developed from the previously reported 4-(2,7-phenanthrolin-9-yl)phenol (1). The X-ray crystal structure of 16a in JNK3 reveals an unexpected binding mode for this new scaffold with protein.

Bioorg.Med.Chem.Lett. 2007 Nov; 17(22):6378-6382 doi:10.1016/j.bmcl.2007.08.054

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1140546
PubMed 17911023 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
2R9S/1 2R9S 1 monomer 0 1 23 2552
2R9S/2 2R9S 2 monomer 0 1 14 2514