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BDBM50205072

E3L048421

Internal ID: BDB048421

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048421/BDB048421.sdf

Basic Properties

Compound ID

E3L048421

Internal ID

BDB048421

Molecular formula

C34H32N2O5

Molecular weight

548.639000

Exact mass

548.231122

XLogP

7.1506

TPSA

85.0300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

EC50 unknown 4.00000000 nM
4 activity record(s) imported

InChIKey

DTWOWMJMAWJRCE-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)cc1

Aliases

BDBM50205072 (preferred) 2-((3-Phenoxybenzyl)(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)amino)acetic acid (source_name) BDBM50205072 (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:BDBM50205072	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50205072	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50205072	Open	-	10.1016/j.bmcl.2007.01.060 PMID: 17292606
PubChem	CID44441464	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2cccc(Oc3ccccc3)c2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048421/BDB048421.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048421/BDB048421.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048421/BDB048421.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048421/BDB048421.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048421/BDB048421.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50205072	IC50	88 nM	High	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50205072	EC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50205072	IC50	480 nM	Moderate	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50205072	EC50	391 nM	Moderate	DOI: 10.1016/j.bmcl.2007.01.060 PMID: 17292606	1