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BDBM50164210

E3L047139

Internal ID: BDB047139

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047139/BDB047139.sdf

Basic Properties

Compound ID

E3L047139

Internal ID

BDB047139

Molecular formula

C18H22F3NO4

Molecular weight

373.371000

Exact mass

373.150093

XLogP

4.9936

TPSA

72.5600

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

26 / 2

Activity summary

IC50 unknown 230.00000000 nM
4 activity record(s) imported

InChIKey

RUIWUDJYVYEUJX-UHFFFAOYSA-N

SMILES

CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O

Aliases

BDBM50164210 (preferred) 2-((5,7-Dipropyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl)oxy)-2-methylpropanoic acid (source_name) BDBM50164210 (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:BDBM50164210	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50164210	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50164210	Open	-	10.1021/jm048993p PMID: 15801817
PubChem	CID10292707	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047139/BDB047139.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047139/BDB047139.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047139/BDB047139.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047139/BDB047139.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047139/BDB047139.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50164210	IC50	230 nM	Moderate	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50164210	EC50	300 nM	Moderate	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50164210	EC50	460 nM	Moderate	DOI: 10.1021/jm048993p PMID: 15801817	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50164210	IC50	1580 nM	Low	DOI: 10.1021/jm048993p PMID: 15801817	1