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: | e6521 | |
|---|---|---|
| Name: | Risarestat | |
| Description: | ||
| Labels: | ||
| CAS: | 79714-31-1 | |
| InChi Code: | InChI=1S/C16H21NO4S/c1-3-5-6-9-21-12-8-7-11(10-13(12)20-4-2)14-15(18)17-16(19)22-14/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18,19) |
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 |
| inactive |
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) |