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 2024, 347, 140671.
Compound
ID:e1991
Name:2,6,8-Trimethyl-4-nonanone
Description:
Labels:
CAS:123-18-2
InChi Code:InChI=1S/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3

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

inactive

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