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BDBM50277821

E3L050795

Internal ID: BDB050795

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050795/BDB050795.sdf

Basic Properties

Compound ID

E3L050795

Internal ID

BDB050795

Molecular formula

C29H33NO5S

Molecular weight

507.652000

Exact mass

507.207944

XLogP

7.0788

TPSA

81.7900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 2.00000000 nM
4 activity record(s) imported

InChIKey

WPDWUPQOYHNKGO-UHFFFAOYSA-N

SMILES

CCCCCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O

Aliases

BDBM50277821 (preferred) 2-(Hexyloxy)-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo[b]thiophen-7-yl)propanoic acid (source_name) BDBM50277821 (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:BDBM50277821	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50277821	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50277821	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID18003481	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050795/BDB050795.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050795/BDB050795.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050795/BDB050795.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050795/BDB050795.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050795/BDB050795.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277821	IC50	120 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50277821	EC50	249 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277821	IC50	2 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50277821	EC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1