E3Docker 2.0

< Back to small molecule database

BDBM50103959

E3L045826

Internal ID: BDB045826

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB045826/BDB045826.sdf

Basic Properties

Compound ID

E3L045826

Internal ID

BDB045826

Molecular formula

C22H21F3N2O6

Molecular weight

466.412000

Exact mass

466.135171

XLogP

4.6349

TPSA

103.9100

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

EC50 unknown 20.00000000 nM
5 activity record(s) imported

InChIKey

JGVVJDWQQMDOFB-UHFFFAOYSA-N

SMILES

CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O

Aliases

BDBM50103959 (preferred) 2-Isopropoxy-3-(4-((5-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)propanoic acid (source_name) BDBM50103959 (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:BDBM50103959	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50103959	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50103959	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	CID44316591	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045826/BDB045826.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045826/BDB045826.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045826/BDB045826.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045826/BDB045826.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045826/BDB045826.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103959	EC50	20 nM	High	DOI: 10.1016/j.ejmech.2008.01.017 PMID: 18321611	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103959	EC50	50003500 nM	Low	DOI: 10.1007/s00044-004-0110-y	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50103959	EC50	20 nM	High	DOI: 10.1016/s0960-894x(01)00458-9 PMID: 11527737	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50103959	EC50	63 nM	High	DOI: 10.1016/j.ejmech.2008.01.017 PMID: 18321611	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50103959	EC50	63 nM	High	DOI: 10.1016/s0960-894x(01)00458-9 PMID: 11527737	1