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BDBM50211657

E3L048575
Internal ID: BDB048575
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048575/BDB048575.sdf
Basic Properties
Compound ID
E3L048575
Internal ID
BDB048575
Molecular formula
C21H25N5O5S
Molecular weight
459.528000
Exact mass
459.157640
XLogP
1.8718
TPSA
136.7100
HBA / HBD
6 / 4
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 1320.00000000 nM
1 activity record(s) imported
InChIKey
YAQFNGUXFVAROY-UHFFFAOYSA-N
SMILES
CCCCNC(=O)NS(=O)(=O)c1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1
Aliases
BDBM50211657 (preferred) 1-Butyl-3-[4-[[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]amino]phenyl]sulfonylurea (source_name) BDBM50211657 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50211657 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50211657 Open - 10.1016/j.bmc.2017.01.015 PMID: 28117121
PubChem CID134146293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)NS(=O)(=O)c1ccc(NCC(=O)N2CC(=O)Nc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048575/BDB048575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048575/BDB048575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048575/BDB048575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048575/BDB048575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048575/BDB048575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50211657 IC50 1320 nM Low DOI: 10.1016/j.bmc.2017.01.015
PMID: 28117121 		1