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: | e2580 | |
|---|---|---|
| Name: | Chaulmosulfone | |
| Description: | ||
| Labels: | ||
| CAS: | 473-32-5 | |
| InChi Code: | InChI=1S/C48H76N2O4S/c51-47(31-19-15-11-7-3-1-5-9-13-17-25-41-27-21-22-28-41)49-43-33-37-45(38-34-43)55(53,54)46-39-35-44(36-40-46)50-48(52)32-20-16-12-8-4-2-6-10-14-18-26-42-29-23-24-30-42/h33-42H,1-32H2,(H,49,51)(H,50,52) |
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) |