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: | e5307 | |
|---|---|---|
| Name: | bis(2,3-dibromopropyl ether) | |
| Description: | ||
| Labels: | ||
| CAS: | 21850-44-2 | |
| InChi Code: | InChI=1S/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3 |
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 |
| 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 |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |