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BDBM50278068

E3L050823

Internal ID: BDB050823

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB050823/BDB050823.sdf

Basic Properties

Compound ID

E3L050823

Internal ID

BDB050823

Molecular formula

C25H25NO5S

Molecular weight

451.544000

Exact mass

451.145344

XLogP

5.5184

TPSA

81.7900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

EC50 unknown 7.00000000 nM
4 activity record(s) imported

InChIKey

VPJCAJLVMQCQIC-QFIPXVFZSA-N

SMILES

CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O

Aliases

BDBM50278068 (preferred) (S)-2-ethoxy-3-(7-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzo[b]thiophen-4-yl)propanoic acid (source_name) BDBM50278068 (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:BDBM50278068	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50278068	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50278068	Open	-	10.1016/j.bmcl.2009.03.036 PMID: 19349176
PubChem	CID44591816	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050823/BDB050823.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050823/BDB050823.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050823/BDB050823.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050823/BDB050823.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050823/BDB050823.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50278068	IC50	333 nM	Moderate	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50278068	EC50	58 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50278068	IC50	13 nM	High	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50278068	EC50	7 nM	Very high	DOI: 10.1016/j.bmcl.2009.03.036 PMID: 19349176	1