PDB 2B1P deposited: 2005-09-16 modified: 2009-02-24
Title inhibitor complex of JNK3
Authors Huerta, F., Kallin, E., Malmstrom, J., Ohberg, L., Swahn, B.M., Viklund, J., Weigelt, T., Womack, P., Xue, Y.
Structure factors resolution 1.9 rfactor 0.22 rfree 0.267
DPI 0.41 theoretical min: 0.19

The structure-based design and synthesis of a new series of c-Jun N-terminal kinase-3 inhibitors with selectivity against JNK1 and p38alpha is reported. The novel series of substituted 6-anilinoindazoles were designed based on a combination of hits from high throughput screening and X-ray crystal structure information of the compounds crystallized into the JNK3 ATP binding active site.

Bioorg.Med.Chem.Lett. 2005 Nov; 15(22):5095-5099 doi:10.1016/j.bmcl.2005.06.083

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1143651
PubMed 16140012 BMCLE8
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
2B1P/0 2B1P 0 monomer 0 1 3 2666