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BDBM50127923

E3L046231
Internal ID: BDB046231
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046231/BDB046231.sdf
Basic Properties
Compound ID
E3L046231
Internal ID
BDB046231
Molecular formula
C30H33NO5S
Molecular weight
519.663000
Exact mass
519.207944
XLogP
7.3542
TPSA
80.7800
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 120.00000000 nM
5 activity record(s) imported
InChIKey
GICQWVTZCNYAPH-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1CCC
Aliases
BDBM50127923 (preferred) 5-{4-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-3-propyl-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50127923 (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:BDBM50127923 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127923 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127923 Open - 10.1016/s0960-894x(03)00257-9; 10.1007/s00044-010-9428-9 PMID: 12729668
PubChem CID53839559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1CCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046231/BDB046231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046231/BDB046231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046231/BDB046231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046231/BDB046231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046231/BDB046231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127923 IC50 >50000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50127923 EC50 >3000 nM Low DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127923 IC50 120 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127923 EC50 200 nM Moderate DOI: 10.1016/s0960-894x(03)00257-9
PMID: 12729668 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50127923 EC50 200 nM Moderate DOI: 10.1007/s00044-010-9428-9 1