Table 1.
Nuclear receptor targets
| Protein | Active structure PDB ID | Inactive structure PDB ID | Actives | Inactives | Assay |
|---|---|---|---|---|---|
| AR* | 3L3X; 2AX9 | 3RLJ; 2OZ7 | 97 | 2561 | Biochemical assay, single-readout assay that uses extracted gene-proteins from MCF7 in a cell-free assay. Measurements 18 h after chemical dosing in a 96-well plate |
| GR | 3K22; 6EL9 | 1NHZ; 4MDD | 207 | 2351 | Biochemical assay, single-readout assay that uses extracted gene-proteins in a cell-free assay. Measurements were taken 16 h after chemical dosing in a 96-well plate |
| PR | 1SQN; 3KBA | 2OVH; 4OAR | 57 | 2403 | Biochemical assay, single-readout assay that uses extracted gene-proteins from T47D in a cell-free assay. Measurements were taken 18 h after chemical dosing in a 96-well plate |
| ERα | 1X7R; 5U2D | 1XP1; 2IOK | 119 | 1651 | Biochemical assay, single-readout assay that uses extracted gene-proteins from MCF7 in a cell-free assay. Measurements 18 h after chemical dosing in a 96-well plate |
| ERβ | 3OLL;1U3R | 1L2J; 1NDE | 198 | 1582 | Biochemical assay, single-readout assay that uses extracted gene-proteins from MCF7 in a cell-free assay. Measurements were taken 18 h after chemical dosing in a 96-well plate |
| PPARα | 2P54; 1I7G | 1KKQ; 2REW | 68 | 1701 | Biochemical assay, single-readout assay that uses extracted gene-proteins in a cell-free assay. After 1 h after chemical dosing in a 384-well plate |
| PPARγ | 3BC5; 3VSO | 5DWL; 5LSG | 108 | 1660 | Biochemical assay, single-readout assay that uses extracted gene-proteins in a cell-free assay. Measurements were taken 2 h after chemical dosing in a 384-well plate |
| RARα | 3KMR; 3A9E | 1DKF; 5K13 | 48 | 1717 | Biochemical assay, single-readout assay that uses extracted gene-proteins in a cell-free assay. Measurements were taken 2 h after chemical dosing in a 384-well plate |
| RORγ# | 3LOL; 4WLB | 5NTK; 5K3N | 57 | 3265 | Cell-based assay, multiplexed-readout assay that uses HepG2, a human liver cell line, with measurements taken at 24 h after chemical dosing in a 24-well plate |
| VDR | 3B0T:3AZ2 | 5XPL:5XUQ | 951 | 2377 | Cell-based assay, multiplexed-readout assay that uses HepG2, a human liver cell line, with measurements taken at 24 h after chemical dosing in a 24-well plate |
| RXRα | 1MVC; 5LYQ | 3NSQ; 2P1V | 124 | 3204 | Cell-based assay, multiplexed-readout assay that uses HepG2, a human liver cell line, with measurements taken at 24 h after chemical dosing in a 24-well plate |
| LXRβ | 1P8D; 3KFC | 6S4U; 6S4N | 102 | 3226 | Cell-based assay, multiplexed-readout assay that uses HepG2, a human liver cell line, with measurements taken at 24 h after chemical dosing in a 24-well plate |
AR androgen receptor, GR glucocorticoid receptor, PR progesterone receptor, ERα estrogen receptor alpha, ERβ estrogen receptor beta, PPARα peroxisome proliferator-activated receptor alpha, PPARγ peroxisome proliferator-activated receptor gamma, RARα retinoic acid receptor alpha, RORγ retinoid-related orphan receptor-gamma, VDR vitamin D receptor, RXRα retinoic X -receptor alpha
*For AR, PDB ID 2PIW was used for docking at alternative binding pocket 1 (ABP1), for other proteins another alternative pocket was extrapolated based on AR allosteric site
#For RORγ, PDB ID 5C4T was used for docking at alternative binding pocket 2 (ABP2), for other proteins an alternative pocket was extrapolated based on RORγ allosteric site