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:e6982
Name:Azelnidipine
Description:
Labels:
CAS:123524-52-7
InChi Code:InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26-28,30H,18-19,34H2,1-3H3

Properties

er_ant: Activity in ER antagonist pathway

ValueSource or prediction
antagonist

experimental value

antagonist

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

er_bin: Binding activity in estrogen receptor

ValueSource or prediction
binder

experimental value

inactive

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