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: | e6657 | |
|---|---|---|
| Name: | Tandospirone | |
| Description: | ||
| Labels: | ||
| CAS: | 87760-53-0 | |
| InChi Code: | InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2 |
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) |