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:t1642
Name:N-Dodecanoyl-N-methylglycine
Description:
Labels:
CAS:97-78-9
InChi Code:InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

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

antagonist

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

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
inactive

experimental value

inactive

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