Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671.
Compound
| ID: | e5814 | |
|---|---|---|
| Name: | ORANGE OIL | |
| Description: | ||
| Labels: | ||
| CAS: | 38051-02-4 | |
| InChi Code: | InChI=1S/C25H33N6O4S2/c1-5-31(6-2)22-12-15-24(28-27-21-10-13-23(14-11-21)37(34,35)29(3)4)25(20-22)36(32,33)26-16-19-30-17-8-7-9-18-30/h7-15,17-18,20,26H,5-6,16,19H2,1-4H3/q+1 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set) |
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| antagonist |
Tab3.antagonists: Model for ER activity on antagonists pathway (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |