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: | e963 | |
|---|---|---|
| Name: | 2-Dodecylisoquinolinium tosylate | |
| Description: | ||
| Labels: | ||
| CAS: | 5412-37-3 | |
| InChi Code: | InChI=1S/C21H32N/c1-2-3-4-5-6-7-8-9-10-13-17-22-18-16-20-14-11-12-15-21(20)19-22/h11-12,14-16,18-19H,2-10,13,17H2,1H3/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 |
|---|---|
| antagonist |
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 |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |