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: | e2114 | |
|---|---|---|
| Name: | Diethylstilbestrol dipropionate | |
| Description: | ||
| Labels: | ||
| CAS: | 130-80-3 | |
| InChi Code: | InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+ |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| agonist |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| binder |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |