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BDBM50064451

E3L045200
Internal ID: BDB045200
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045200/BDB045200.sdf
Basic Properties
Compound ID
E3L045200
Internal ID
BDB045200
Molecular formula
C22H20N2O4S
Molecular weight
408.479000
Exact mass
408.114378
XLogP
4.3177
TPSA
88.3500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 3.20000000 nM
6 activity record(s) imported
InChIKey
OVVXVZAZBPKKKE-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50064451 (preferred) 5-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-benzyl}-thiazolidine-2,4-dione (source_name) BDBM50064451 (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:BDBM50064451 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50064451 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50064451 Open - 10.1021/jm9804127; 10.1021/jm0155188 PMID: 9836620; 11405642
PubChem CID54172276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045200/BDB045200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045200/BDB045200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045200/BDB045200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045200/BDB045200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045200/BDB045200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50064451 IC50 4086 nM Low DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50064451 EC50 771 nM Moderate DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50064451 IC50 14 nM High DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50064451 EC50 3.2 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50064451 EC50 8 nM Very high DOI: 10.1021/jm0155188
PMID: 11405642 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50064451 Ki 4.3 nM Very high DOI: 10.1021/jm9804127
PMID: 9836620 		1