Summary
PDB 2JLE deposited: 2008-09-08 modified: 2009-08-04
Title NOVEL INDAZOLE NNRTIS CREATED USING MOLECULAR TEMPLATE HYBRIDIZATION BASED ON CRYSTALLOGRAPHIC OVERLAYS
Authors Allan, G., Barba, O., Burt, C., Corbau, R., Dupont, T., Irving, S., Jones, L.H., Knochel, T., Middleton, D.S., Mowbray, C.E., Perros, M., Phillips, C., Ringrose, H., Swain, N.A., Webster, R., Westby, M.
Method X-RAY DIFFRACTION
Structure factors resolution 2.9 rfactor 0.2613 rfree 0.3512
DPI 1.81 theoretical min: 0.71
Citations

A major problem associated with non-nucleoside reverse transcriptase inhibitors (NNRTIs) for the treatment of HIV is their lack of resilience to mutations in the reverse transcriptase (RT) enzyme. Using structural overlays of the known inhibitors efavirenz and capravirine complexed in RT as a starting point, and structure-based drug design techniques, we have created a novel series of indazole NNRTIs that possess excellent metabolic stability and mutant resilience.

J.Med.Chem. 2009 Feb; 52(4):1219-1223 doi:10.1021/jm801322h

Cross References
Database source Identifier Description
ChEMBL Document CHEMBL1140926
PubMed 19175319 JMCMAR
Biomolecule Structure Assembly Serial Assembly Type Conformational State Chains Ligands Atoms
2JLE/1 2JLE 1 dimer 0 2 1 7466