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: | e180 | |
|---|---|---|
| Name: | Demecarium bromide | |
| Description: | ||
| Labels: | ||
| CAS: | 56-94-0 | |
| InChi Code: | InChI=1S/C32H52N4O4/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3/q+2 |
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) |