Molecular Docking. Docking was performed using the X-ray structure of the Nurr1 LBD in complex with PGA1 (PDB ID: 5Y41). Protonation state of the complex was adjusted using the MOE QuickPrep tool. The compounds were prepared using the Energy minimize tool with preserved existing chirality and MOE Wash tool: protonation state dominant at pH 7.0. Docking was performed using the following settings in the MOE Dock tool: receptor: receptor+solvent; site: ligand atoms; placement: Triangle Matcher; score: London dG; poses: 100; refinement: Induced Fit; refinement score: GBVI/WSA dG; poses: 10. The ten top-ranking poses were analyzed. For docking to the L444F mutant of the complex, the respective residue in the Nurr1:PGA1 complex (PDB ID: 5Y41) was changed manually using the MOE Builder panel and minimizing the potential energy of the obtained structure prior to docking with the same settings as described above.