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: | e4398 | |
|---|---|---|
| Name: | Anazolene sodium | |
| Description: | ||
| Labels: | ||
| CAS: | 3861-73-2 | |
| InChi Code: | InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39) |
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) |