Table 3.
Results of the docking calculations for the PD-L1 N-terminal domain and PD-1 N-terminal domain.
| E.R.M | PD-L1 N-terminal domain (PDB id 4ZQK, 4Z18, 5O45) | PDB ID | PD-1 N-terminal domain (PDB id 4ZQK or 6UMV) | PDB ID | ||
|---|---|---|---|---|---|---|
| Docking score (kcal/mol) | Approximate Ki (µM) | Docking score (kcal/mol) | Approximate Ki (µM) | |||
| Bazedoxifene | − 6.1 | 33.74 | 4ZQK | − 6.6 | 14.6 | 6UMV |
| Clomifene | − 5.5 | 5O45 | − 5.2 | 6UMV | ||
| Cyclophenyl | − 6.3 | 24.07 | 5O45 | − 6.0 | 40 | 6UMV |
| Estradiol | − 6.9 | 8.74 | 5O45 | − 6.9 | 8.74 | 6UMV |
| Estrane | − 5.9 | 4Z18 | None | |||
| Estriol | − 6.5 | 17.17 | 5O45 | − 6.9 | 8.74 | 6UMV |
| Estrone | − 6.5 | 17.17 | 5O45 | − 6.8 | 10.35 | 6UMV |
| Genistein | − 6.5 | 17.17 | 5O45 | − 6.2 | 28.5 | 6UMV |
| Genistin | − 6.9 | 8.74 | 5O45 | None | ||
| Luteolin | − 6.5 | 17.17 | 5O45 | None | ||
| Quercetin | − 6.3 | 24.07 | 4Z18 | None | ||
| Quinestrol | − 7.2 | 5.27 | 5O45 | − 6.0 | 40 | 4ZQK |
| Raloxifene | − 6.8 | 10.35 | 5O45 | − 6.4 | 20.33 | 6UMV |
| Ridaifen-b | − 6.0 | 40 | 5O45 | None | ||
| Tamoxifen | − 6.2 | 28.5 | 5O45 | − 4.8 | 4ZQK | |
| Toremifene | − 5.5 | 5O45 | − 4.5 | 4ZQK | ||
| XL-147 | − 7.0 | 7.38 | 5O45 | − 6.0 | 40 | 6UMV |