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: | e4993 | |
|---|---|---|
| Name: | Androstane-3,17-diol, 2,16-di-1-piperidinyl-, 3-acetate 17-propanoate, (2,3,5,16,17)- | |
| Description: | ||
| Labels: | ||
| CAS: | 13522-19-5 | |
| InChi Code: | InChI=1S/C34H56N2O4/c1-5-31(38)40-32-28(35-16-8-6-9-17-35)21-27-25-13-12-24-20-30(39-23(2)37)29(36-18-10-7-11-19-36)22-34(24,4)26(25)14-15-33(27,32)3/h24-30,32H,5-22H2,1-4H3 |
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) |