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: | e5483 | |
|---|---|---|
| Name: | 1,3,5-Tris[3-(trimethoxysilyl)propyl]-1,3,5-triazinane-2,4,6-trione | |
| Description: | ||
| Labels: | ||
| CAS: | 26115-70-8 | |
| InChi Code: | InChI=1S/C21H45N3O12Si3/c1-28-37(29-2,30-3)16-10-13-22-19(25)23(14-11-17-38(31-4,32-5)33-6)21(27)24(20(22)26)15-12-18-39(34-7,35-8)36-9/h10-18H2,1-9H3 |
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 |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |