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:e4790
Name:Bixin
Description:
Labels:
CAS:6983-79-5
InChi Code:InChI=1S/C25H30O4/c1-20(12-7-13-22(3)16-9-17-25(28)29-5)10-6-11-21(2)14-8-15-23(4)18-19-24(26)27/h6-19H,1-5H3,(H,26,27)/b10-6-,13-7+,14-8-,17-9+,19-18-,20-12+,21-11+,22-16+,23-15-

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)