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BDBM50131502

E3L046353
Internal ID: BDB046353
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046353/BDB046353.sdf
Basic Properties
Compound ID
E3L046353
Internal ID
BDB046353
Molecular formula
C24H21NO5S
Molecular weight
435.501000
Exact mass
435.114044
XLogP
5.4492
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 47.00000000 nM
5 activity record(s) imported
InChIKey
WBUWECLXTJIHDN-UHFFFAOYSA-N
SMILES
O=c1[nH]c(O)c(-c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)s1
Aliases
BDBM50131502 (preferred) 5-{3-[3-(4-Phenoxy-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50131502 (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:BDBM50131502 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131502 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131502 Open - 10.1016/s0960-894x(03)00505-5; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 12873517; 21482446; 22564380
PubChem CID91932622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(O)c(-c2cccc(OCCCOc3ccc(Oc4ccccc4)cc3)c2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046353/BDB046353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046353/BDB046353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046353/BDB046353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046353/BDB046353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046353/BDB046353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131502 IC50 47 nM High DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131502 IC50 47 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131502 IC50 76 nM High DOI: 10.1016/j.ejmech.2011.03.040
PMID: 21482446 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131502 IC50 76 nM High DOI: 10.1016/s0960-894x(03)00505-5
PMID: 12873517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131502 IC50 76 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1