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BDBM50242418

E3L049527
Internal ID: BDB049527
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049527/BDB049527.sdf
Basic Properties
Compound ID
E3L049527
Internal ID
BDB049527
Molecular formula
C23H20N2O3S
Molecular weight
404.491000
Exact mass
404.119463
XLogP
4.6789
TPSA
58.6400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
IKBYBIUKXYGCGV-STZFKDTASA-N
SMILES
CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1ccc2ccccc2c1
Aliases
BDBM50242418 (preferred) (5Z)-5-[[4-[2-[methyl(naphthalen-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50242418 (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:BDBM50242418 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242418 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID137635167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049527/BDB049527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049527/BDB049527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049527/BDB049527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049527/BDB049527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049527/BDB049527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242418 IC50 40000 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242418 EC50 1600 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1