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

Compound

	ID:	e6456
	Name:	Tanespimycin
	Description:
	Labels:
	CAS:	75747-14-7
	InChi Code:	InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15,17,19,21,24-25,27,29,36H,1,12-14,16H2,2-7H3,(H2,32,39)/b11-9-,18-10+,20-15+,33-26-,34-22-

Properties

er_ago: Activity in ER agonist pathway

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