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: | e5697 | |
|---|---|---|
| Name: | Capreomycin IB | |
| Description: | ||
| Labels: | ||
| CAS: | 33490-33-4 | |
| InChi Code: | InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h11-15,18H,2-10,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b37-16- |
Properties
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.antagonists: Model for ER activity on antagonists pathway (Evaluation set) |