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BDBM50133661

E3L046439

Internal ID: BDB046439

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046439/BDB046439.sdf

Basic Properties

Compound ID

E3L046439

Internal ID

BDB046439

Molecular formula

C28H26N2O5S

Molecular weight

502.592000

Exact mass

502.156243

XLogP

6.4176

TPSA

97.5800

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 30.00000000 nM
5 activity record(s) imported

InChIKey

KPASPHPHTQAVSB-UHFFFAOYSA-N

SMILES

CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1

Aliases

BDBM50133661 (preferred) 5-{3-[3-(4-Benzo[d]isoxazol-3-yl-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50133661 (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:BDBM50133661	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50133661	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50133661	Open	-	10.1016/s0960-894x(03)00785-6; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 14505666; 21482446; 22564380
PubChem	CID91932651	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(-c2noc3ccccc23)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046439/BDB046439.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046439/BDB046439.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046439/BDB046439.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046439/BDB046439.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046439/BDB046439.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50133661	IC50	37 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50133661	IC50	37 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133661	IC50	30 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133661	IC50	30 nM	High	DOI: 10.1016/j.ejmech.2011.03.040 PMID: 21482446	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133661	IC50	30 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1