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BDBM50208867

E3L048562

Internal ID: BDB048562

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048562/BDB048562.sdf

Basic Properties

Compound ID

E3L048562

Internal ID

BDB048562

Molecular formula

C40H46O4

Molecular weight

590.804000

Exact mass

590.339610

XLogP

9.7400

TPSA

55.7600

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

44 / 4

Activity summary

EC50 unknown 1000.00000000 nM
2 activity record(s) imported

InChIKey

SFLKUQNGCABHIS-SEGHEJGSSA-N

SMILES

CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O

Aliases

BDBM50208867 (preferred) (2S)-3-[4-[(E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (source_name) BDBM50208867 (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:BDBM50208867	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50208867	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50208867	Open	-	10.1016/j.bmcl.2007.03.015 PMID: 17379517
PubChem	CID20765807	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OC/C=C/c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048562/BDB048562.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048562/BDB048562.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048562/BDB048562.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048562/BDB048562.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048562/BDB048562.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50208867	EC50	14000 nM	Low	DOI: 10.1016/j.bmcl.2007.03.015 PMID: 17379517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50208867	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2007.03.015 PMID: 17379517	1