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BDBM50127931

E3L046239

Internal ID: BDB046239

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046239/BDB046239.sdf

Basic Properties

Compound ID

E3L046239

Internal ID

BDB046239

Molecular formula

C27H27NO5S

Molecular weight

477.582000

Exact mass

477.160994

XLogP

6.4017

TPSA

80.7800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

EC50 unknown 14.00000000 nM
10 activity record(s) imported

InChIKey

JJPPPGMLVBQFHP-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1

Aliases

BDBM50127931 (preferred) 5-{4-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50127931 (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:BDBM50127931	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50127931	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50127931	Open	-	10.1016/s0960-894x(03)00257-9; 10.1016/s0960-894x(03)00505-5; 10.1016/j.ejmech.2011.03.040; 10.1007/s00044-010-9428-9 PMID: 12729668; 12873517; 21482446
PubChem	CID53958985	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)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046239/BDB046239.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046239/BDB046239.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046239/BDB046239.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046239/BDB046239.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046239/BDB046239.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127931	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:BDBM50127931	IC50	>50000 nM	Low	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127931	EC50	>3000 nM	Low	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127931	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:BDBM50127931	IC50	180 nM	Moderate	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127931	IC50	180 nM	Moderate	DOI: 10.1016/j.ejmech.2011.03.040 PMID: 21482446	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127931	IC50	180 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127931	EC50	14 nM	High	DOI: 10.1007/s00044-010-9428-9	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127931	EC50	300 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127931	EC50	300 nM	Moderate	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1