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BDBM50166291

E3L047237
Internal ID: BDB047237
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047237/BDB047237.sdf
Basic Properties
Compound ID
E3L047237
Internal ID
BDB047237
Molecular formula
C19H21N3O3S
Molecular weight
371.462000
Exact mass
371.130363
XLogP
2.6534
TPSA
67.5900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 > 3000.00000000 nM
2 activity record(s) imported
InChIKey
PMDAMLBOJSLKAV-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(Cc2sc(=O)n(C)c2O)cc1)c1ccccn1
Aliases
BDBM50166291 (preferred) 3-Methyl-5-{4-[2-(methyl-pyridin-2-yl-amino)-ethoxy]-benzyl}-thiazolidine-2,4-dione (source_name) BDBM50166291 (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:BDBM50166291 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50166291 Open - 10.1016/j.bmcl.2005.03.092 PMID: 15863293
PubChem CID91936756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(Cc2sc(=O)n(C)c2O)cc1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047237/BDB047237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047237/BDB047237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047237/BDB047237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047237/BDB047237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047237/BDB047237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166291 IC50 >50000 nM Low DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50166291 EC50 >3000 nM Low DOI: 10.1016/j.bmcl.2005.03.092
PMID: 15863293 		1