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: | e5636 | |
|---|---|---|
| Name: | Amindocate | |
| Description: | ||
| Labels: | ||
| CAS: | 31386-24-0 | |
| InChi Code: | InChI=1S/C19H29N3O2/c1-14-15(2)22(10-9-20(3)4)18-8-7-16(13-17(14)18)19(23)24-12-11-21(5)6/h7-8,13H,9-12H2,1-6H3 |
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) |