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: | e1438 | |
|---|---|---|
| Name: | 2,2'-Diethylhexylamine | |
| Description: | ||
| Labels: | ||
| CAS: | 106-20-7 | |
| InChi Code: | InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 |
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 |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |