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: | e6598 | |
|---|---|---|
| Name: | Pincainide | |
| Description: | ||
| Labels: | ||
| CAS: | 83471-41-4 | |
| InChi Code: | InChI=1S/C16H24N2O/c1-13-8-7-9-14(2)16(13)17-15(19)12-18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3,(H,17,19) |
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) |