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BDBM50495091

E3L057726

Internal ID: BDB057726

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB057726/BDB057726.sdf

Basic Properties

Compound ID

E3L057726

Internal ID

BDB057726

Molecular formula

C24H27F3O5

Molecular weight

452.469000

Exact mass

452.181059

XLogP

5.9352

TPSA

64.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

EC50 unknown 16.00000000 nM
8 activity record(s) imported

InChIKey

UCAGRMVIOZVBTK-UHFFFAOYSA-N

SMILES

COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1

Aliases

BDBM50495091 (preferred) 2-[4-[2-[Methoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50495091 (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:BDBM50495091	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50495091	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50495091	Open	-	10.1021/ml400413c PMID: 24900619
PubChem	CID71604423	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057726/BDB057726.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057726/BDB057726.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057726/BDB057726.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057726/BDB057726.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057726/BDB057726.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50495091	EC50	50 nM	High	DOI: 10.1021/ml400413c PMID: 24900619	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50495091	EC50	41 nM	High	DOI: 10.1021/ml400413c PMID: 24900619	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50495091	EC50	17 nM	High	DOI: 10.1021/ml400413c PMID: 24900619	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50495091	EC50	17 nM	High	DOI: 10.1021/ml400413c PMID: 24900619	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50495091	EC50	16 nM	High	DOI: 10.1021/ml400413c PMID: 24900619	2 source records