E3Docker 2.0

< Back to small molecule database

BDBM50248227

E3L049757

Internal ID: BDB049757

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049757/BDB049757.sdf

Basic Properties

Compound ID

E3L049757

Internal ID

BDB049757

Molecular formula

C29H25N3O4

Molecular weight

479.536000

Exact mass

479.184506

XLogP

5.7462

TPSA

90.3800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

EC50 unknown 126.00000000 nM
4 activity record(s) imported

InChIKey

KQQAQIJJXTVYGQ-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1

Aliases

BDBM50248227 (preferred) 3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (source_name) BDBM50248227 (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:BDBM50248227	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50248227	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50248227	Open	-	10.1016/j.bmcl.2009.01.030 PMID: 19201606
PubChem	CID44564855	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049757/BDB049757.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049757/BDB049757.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049757/BDB049757.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049757/BDB049757.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049757/BDB049757.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50248227	IC50	2170 nM	Low	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50248227	EC50	126 nM	Moderate	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50248227	IC50	2160 nM	Low	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50248227	EC50	752 nM	Moderate	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1