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: | e5549 | |
|---|---|---|
| Name: | Nicomolol | |
| Description: | ||
| Labels: | ||
| CAS: | 27959-26-8 | |
| InChi Code: | InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2 |
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) |