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BDBM50227738

E3L048929

Internal ID: BDB048929

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048929/BDB048929.sdf

Basic Properties

Compound ID

E3L048929

Internal ID

BDB048929

Molecular formula

C26H22F5NO5

Molecular weight

523.454000

Exact mass

523.141814

XLogP

6.2563

TPSA

84.8600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 8.00000000 nM
8 activity record(s) imported

InChIKey

HNESZXCOTZCFMK-UHFFFAOYSA-N

SMILES

Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O

Aliases

BDBM50227738 (preferred) 2-(4-(4-Fluoro-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenoxy)-2-methylphenoxy)-2-methylpropanoic acid (source_name) BDBM50227738 (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:BDBM50227738	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50227738	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50227738	Open	-	10.1016/j.bmcl.2007.10.047; 10.1016/j.bmc.2012.04.005 PMID: 18029178; 22564380
PubChem	CID44434353	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Oc2ccc(F)c(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1OC(C)(C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048929/BDB048929.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048929/BDB048929.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048929/BDB048929.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048929/BDB048929.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048929/BDB048929.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227738	IC50	384 nM	Moderate	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227738	IC50	384 nM	Moderate	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227738	EC50	1053 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227738	IC50	8 nM	Very high	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227738	IC50	8 nM	Very high	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227738	EC50	28 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1