E3Docker 2.0

< Back to small molecule database

BDBM50131513

E3L046364

Internal ID: BDB046364

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046364/BDB046364.sdf

Basic Properties

Compound ID

E3L046364

Internal ID

BDB046364

Molecular formula

C33H31NO5S

Molecular weight

553.680000

Exact mass

553.192294

XLogP

8.0687

TPSA

80.7800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

IC50 unknown 226.00000000 nM
5 activity record(s) imported

InChIKey

VENZZNNGLSOQJB-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1

Aliases

BDBM50131513 (preferred) 5-(3-{3-[4-(Biphenyl-4-yloxy)-2-propyl-phenoxy]-propoxy}-phenyl)-thiazolidine-2,4-dione (source_name) BDBM50131513 (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:BDBM50131513	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50131513	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50131513	Open	-	10.1016/s0960-894x(03)00505-5; 10.1016/j.ejmech.2011.03.040 PMID: 12873517; 21482446
PubChem	CID91932627	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046364/BDB046364.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046364/BDB046364.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046364/BDB046364.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046364/BDB046364.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046364/BDB046364.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131513	IC50	>10000 nM	Low	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131513	EC50	>3000 nM	Low	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131513	IC50	226 nM	Moderate	DOI: 10.1016/j.ejmech.2011.03.040 PMID: 21482446	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131513	IC50	226 nM	Moderate	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131513	EC50	353 nM	Moderate	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1