E3Docker 2.0

BDBM50103938

E3L045805

Internal ID: BDB045805

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045805/BDB045805.sdf

Basic Properties

Compound ID

E3L045805

Internal ID

BDB045805

Molecular formula

C21H22N2O5

Molecular weight

382.416000

Exact mass

382.152872

XLogP

3.7363

TPSA

94.6800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

EC50 unknown 79.00000000 nM
5 activity record(s) imported

InChIKey

ZERSZVIQLKNOSD-UHFFFAOYSA-N

SMILES

CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O

Aliases

BDBM50103938 (preferred) 2-Isopropoxy-3-(4-((5-phenyl-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid (source_name) BDBM50103938 (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:BDBM50103938	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50103938	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50103938	Open	-	10.1016/s0960-894x(01)00458-9; 10.1016/j.ejmech.2008.01.017; 10.1007/s00044-004-0110-y PMID: 11527737; 18321611
PubChem	CID44316347	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)OC(Cc1ccc(OCc2noc(-c3ccccc3)n2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045805/BDB045805.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045805/BDB045805.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045805/BDB045805.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045805/BDB045805.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045805/BDB045805.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103938	EC50	160 nM	Moderate	DOI: 10.1016/j.ejmech.2008.01.017 PMID: 18321611	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103938	EC50	160 nM	Moderate	DOI: 10.1016/s0960-894x(01)00458-9 PMID: 11527737	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103938	EC50	6251730 nM	Low	DOI: 10.1007/s00044-004-0110-y	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50103938	EC50	79 nM	High	DOI: 10.1016/s0960-894x(01)00458-9 PMID: 11527737	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50103938	EC50	79 nM	High	DOI: 10.1016/j.ejmech.2008.01.017 PMID: 18321611	1