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: | e6513 | |
|---|---|---|
| Name: | Nicaraven | |
| Description: | ||
| Labels: | ||
| CAS: | 79455-30-4 | |
| InChi Code: | InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) |
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 |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |