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:e2138
Name:Naptalam
Description:
Labels:
CAS:132-66-1
InChi Code:InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)
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)