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: | e7320 | |
|---|---|---|
| Name: | PharmaGSID_48510 | |
| Description: | ||
| Labels: | ||
| CAS: | 460081-99-6 | |
| InChi Code: | InChI=1S/C21H16F4N2O4/c22-20(23)30-17-7-6-16(10-18(17)31-21(24)25)27(12-13-3-2-8-26-11-13)15-5-1-4-14(9-15)19(28)29/h1-11,20-21H,12H2,(H,28,29) |
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) |