Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

	ID:	e6743
	Name:	N-butyl-11-[(1S,9R,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0{2,7}.0{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide
	Description:
	Labels:
	CAS:	98007-99-9
	InChi Code:	InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3

Properties

er_ago: Activity in ER agonist pathway

Value	Source or prediction
agonist	experimental value
inactive	Tab3.agonists: Model for ER activity on agonists pathway (Evaluation set)

er_bin: Binding activity in estrogen receptor

Value	Source or prediction
binder	experimental value
binder	Tab3.binders: Model for binding in ER (Evaluation set)