10967/259 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

ID:e2569
Name:Hecogenin
Description:
Labels:
CAS:467-55-0
InChi Code:InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
inactive

experimental value

agonist

Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set)

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

Tab3.antagonists: Model for ER activity on antagonists pathway (Evaluation set)

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
inactive

experimental value

binder

Tab3.binders: Model for binding in ER (Evaluation set)