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: | e3640 | |
|---|---|---|
| Name: | 2,4-DB-isooctyl ester | |
| Description: | ||
| Labels: | ||
| CAS: | 1320-15-6 | |
| InChi Code: | InChI=1S/C18H26Cl2O3/c1-3-5-6-8-15(4-2)23-18(21)9-7-12-22-17-11-10-14(19)13-16(17)20/h10-11,13,15H,3-9,12H2,1-2H3 |
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) |