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BDBM50214909

E3L048695

Internal ID: BDB048695

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048695/BDB048695.sdf

Basic Properties

Compound ID

E3L048695

Internal ID

BDB048695

Molecular formula

C27H27N3O7

Molecular weight

505.527000

Exact mass

505.184900

XLogP

5.4537

TPSA

128.1700

HBA / HBD

8 / 1

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

EC50 unknown 24.00000000 nM
2 activity record(s) imported

InChIKey

DFSUAAZDVIJKSS-UHFFFAOYSA-N

SMILES

CCC(Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O

Aliases

BDBM50214909 (preferred) 2-(3-((Benzo[d]oxazol-2-yl(3-(3-nitrophenoxy)propyl)amino)methyl)phenoxy)butanoic acid (source_name) BDBM50214909 (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:BDBM50214909	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50214909	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50214909	Open	-	10.1016/j.bmcl.2007.05.066 PMID: 17553678
PubChem	CID44440787	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048695/BDB048695.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048695/BDB048695.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048695/BDB048695.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048695/BDB048695.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048695/BDB048695.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50214909	EC50	24 nM	High	DOI: 10.1016/j.bmcl.2007.05.066 PMID: 17553678	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50214909	EC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2007.05.066 PMID: 17553678	1