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BDBM50248346

E3L049774

Internal ID: BDB049774

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049774/BDB049774.sdf

Basic Properties

Compound ID

E3L049774

Internal ID

BDB049774

Molecular formula

C27H22N4O4

Molecular weight

466.497000

Exact mass

466.164105

XLogP

5.2174

TPSA

103.2700

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

IC50 unknown 670.00000000 nM
4 activity record(s) imported

InChIKey

UBPSAUWQNXEZQY-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1

Aliases

BDBM50248346 (preferred) 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)phenyl)-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid (source_name) BDBM50248346 (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:BDBM50248346	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50248346	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50248346	Open	-	10.1016/j.bmcl.2009.01.030 PMID: 19201606
PubChem	CID44564947	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1cccc(-c2nn(-c3ccccc3)nc2C(=O)O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049774/BDB049774.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049774/BDB049774.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049774/BDB049774.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049774/BDB049774.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049774/BDB049774.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50248346	IC50	1610 nM	Low	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50248346	EC50	4020 nM	Low	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50248346	IC50	670 nM	Moderate	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50248346	EC50	2190 nM	Low	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1