10967/236 - QDB Compounds

QsarDB Repository

Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2021, 262, 128313.

Compound

ID:e224
Name:Bumetanide
Description:
Labels:
CAS:28395-03-1
InChi Code:InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

Properties

Agonists: Activity in AR agonist pathway

ValueSource or prediction
inactive

experimental value

agonist

Agonists_model: Agonist model (Evaluation set)

Antagonists: Activity in AR antagonist pathway

ValueSource or prediction
inactive

experimental value

inactive

Antagonists_model: Antagonist model (Evaluation set)

Binders: Activity in androgen receptor

ValueSource or prediction
inactive

experimental value

inactive

Binders_model: Binding model (Evaluation set)

MultiClass: Activity in AR agonist and antagonist pathway

ValueSource or prediction
inactive

experimental value

antagonist

MultiClass_model: Multi-Class model (Evaluation set)