Table 1. Ch-related nonphysiological compounds with the best docking predictions to CRP1-7.
| ID | Name | CRP | ΔG, Kcal/mol |
|---|---|---|---|
| 71749935 | M Progesterone-d3 Glucuronide | CRP5 | -13.3 |
| 70626502 | 25-F-1α-HOCh | CRP1 | -13.3 |
| 71749934 | M Progesterone Glucuronide | CRP5 | -13.3 |
| 70626891 | diF-methyl-dodecahydro-cyclopentaphenanthrene | CRP1 | -13.0 |
| 493972 | F-11-HO-Methyl-DioxoPregnadien-Acetate | CRP5 | -12.6 |
| 192154 | triFlumedroxone Acetate | CRP5 | -12.6 |
| 240767 | Fmetholone 17 Acetate | CRP5 | -12.5 |
| 95574 | F-16a,17-(isopropylidenedioxy) Corticosterone | CRP5 | -12.5 |
| 71748935 | 20-HOCh-d7 | CRP5 | -12.4 |
| 21122966 | 6-HO-M Progesterone 17-Acetate | CRP5 | -12.3 |
| 102276261 | 3-[(2-B-ethyl)Carbamoyl]Ch | CRP5 | -12.3 |
| 71749110 | HO-M Progesterone 17-Acetate | CRP5 | -12.2 |
| 71748841 | 4–7 HOcholestenone-d7 | CRP1 | -12.1 |
| 57357615 | 17-(Acetyloxy)-C-(C-methyl)Pregnadienedione | CRP5 | -12.1 |
| 126456352 | 24-HOCh-d4 | CRP1 | -12.1 |
| 71748930 | 4-HOCh-d7 4-Acetate | CRP5 | -12.1 |
| 71315435 | Cortexone M-d9 | CRP1 | -12.1 |
| 10476437 | Flugestone 17-Acetate | CRP5 | -12 |
| 71315435 | Cortexone M-d9 | CRP5 | -12 |
| 71315434 | Cortexone M-d8 | CRP1 | -12 |
| 71315434 | Cortexone M-d8 | CRP5 | -12 |
Ch-related nonphysiological compound structures were retrieved from several libraries obtained from PubChem in a *.sdf format. To construct the library, 550 Chs, 314 colestens, 73 corticosterones, 41 dehydroepiandrosterones (DHEAs), 107 estriols, 99 pregnenolones, 196 progesterones and 107 HOChs were retrieved. Duplicated and extremely long molecules were eliminated from the total of 1487 *.sdf, resulting in a downsized library of 1093 *.pdbqt archives. After docking, the frequency distribution of ΔG showed two peaks with means at -11 and -7 Kcal/mol, respectively (S3 Table). Only Ch-related compounds with ΔG < -12 Kcal/mol (mean + 3 standard deviations) are shown. ID, PubMed number. HO, hydroxy. d, deuterium. F, fluoro-. C, chloro-. B, bromo. M, 17-acetyl-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodeca HOcyclopenta[a]phenanthren-16-yl) acetate (medroxy).