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:t994
Name:C.I. Acid Blue 22
Description:
Labels:
CAS:28631-66-5
InChi Code:InChI=1S/C32H27N3O9S3/c1-20-18-23(6-16-29(20)33)32(21-2-7-24(8-3-21)34-25-11-13-27(14-12-25)45(36,37)38)22-4-9-26(10-5-22)35-30-17-15-28(46(39,40)41)19-31(30)47(42,43)44/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b32-22-,35-26+

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)