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:t1503
Name:Diniconazole
Description:
Labels:
CAS:83657-24-3
InChi Code:InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
inactive

experimental value

inactive

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

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
inactive

experimental value

binder

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