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:t1515
Name:Flusilazole
Description:
Labels:
CAS:85509-19-9
InChi Code:InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

Properties

er_ago: Activity in ER agonist pathway

ValueSource or prediction
inactive

experimental value

agonist

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)