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BDBM50278026

E3L050817

Internal ID: BDB050817

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050817/BDB050817.sdf

Basic Properties

Compound ID

E3L050817

Internal ID

BDB050817

Molecular formula

C24H23NO5S

Molecular weight

437.517000

Exact mass

437.129694

XLogP

5.1283

TPSA

81.7900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

EC50 unknown 358.00000000 nM
4 activity record(s) imported

InChIKey

DAYKLWSKQJBGCS-OAQYLSRUSA-N

SMILES

CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O

Aliases

BDBM50278026 (preferred) Benzo[b]thiophene-7-propanoic acid, alpha-methoxy-4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]-, (alphaR)- (source_name) BDBM50278026 (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:BDBM50278026	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50278026	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50278026	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID44591802	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050817/BDB050817.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050817/BDB050817.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050817/BDB050817.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050817/BDB050817.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050817/BDB050817.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50278026	IC50	4610 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50278026	EC50	358 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50278026	IC50	1440 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50278026	EC50	1210 nM	Low	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1