Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.
Compound
| ID: | e4100 | |
|---|---|---|
| Name: | 2,4,5-T-butotyl | |
| Description: | ||
| Labels: | ||
| CAS: | 2545-59-7 | |
| InChi Code: | InChI=1S/C14H17Cl3O4/c1-2-3-4-19-5-6-20-14(18)9-21-13-8-11(16)10(15)7-12(13)17/h7-8H,2-6,9H2,1H3 |
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) |