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: | e5927 | |
|---|---|---|
| Name: | Xilobam | |
| Description: | ||
| Labels: | ||
| CAS: | 50528-97-7 | |
| InChi Code: | InChI=1S/C14H19N3O/c1-10-6-4-7-11(2)13(10)16-14(18)15-12-8-5-9-17(12)3/h4,6-7H,5,8-9H2,1-3H3,(H,16,18)/b15-12- |
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) |