E3Docker 2.0

BDBM50100443

E3L045735

Internal ID: BDB045735

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045735/BDB045735.sdf

Basic Properties

Compound ID

E3L045735

Internal ID

BDB045735

Molecular formula

C22H23NO5

Molecular weight

381.428000

Exact mass

381.157623

XLogP

4.5135

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

EC50 unknown 717.00000000 nM
6 activity record(s) imported

InChIKey

DBLOTXLMFNXDEW-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1

Aliases

BDBM50100443 (preferred) 2-Methyl-2-{4-[2-(5-methyl-2-phenyloxazol-4-yl)ethoxy]phenoxy}propionic Acid (source_name) BDBM50100443 (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:BDBM50100443	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50100443	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50100443	Open	-	10.1021/jm0155188; 10.1021/jm058225d PMID: 11405642; 16220969
PubChem	CID11058026	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045735/BDB045735.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045735/BDB045735.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045735/BDB045735.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045735/BDB045735.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045735/BDB045735.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50100443	IC50	1736 nM	Low	DOI: 10.1021/jm058225d PMID: 16220969	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50100443	IC50	1445 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50100443	EC50	717 nM	Moderate	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50100443	IC50	3017 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50100443	IC50	2570 nM	Low	DOI: 10.1021/jm058225d PMID: 16220969	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50100443	EC50	2059 nM	Low	DOI: 10.1021/jm0155188 PMID: 11405642	1