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: | e6758 | |
|---|---|---|
| Name: | Sodium (2E)-4-(4-chlorophenyl)-4-hydroxybut-2-enoate hydrate | |
| Description: | ||
| Labels: | ||
| CAS: | 1049737-99-6 | |
| InChi Code: | InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6,9,12H,(H,13,14)/b6-5+ |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| agonist |
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) |