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BDBM50227741

E3L048932

Internal ID: BDB048932

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048932/BDB048932.sdf

Basic Properties

Compound ID

E3L048932

Internal ID

BDB048932

Molecular formula

C28H28F3NO5

Molecular weight

515.528000

Exact mass

515.191958

XLogP

6.5405

TPSA

84.8600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 10.00000000 nM
6 activity record(s) imported

InChIKey

BVFYJVGNRKVVMI-UHFFFAOYSA-N

SMILES

CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1

Aliases

BDBM50227741 (preferred) 2-(4-(3-((2-Ethyl-4-(trifluoromethyl)benzamido)methyl)phenoxy)-2-methylphenoxy)-2-methylpropanoic acid (source_name) BDBM50227741 (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:BDBM50227741	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50227741	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50227741	Open	-	10.1016/j.bmcl.2007.10.047; 10.1016/j.bmc.2012.04.005 PMID: 18029178; 22564380
PubChem	CID44434338	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1cc(C(F)(F)F)ccc1C(=O)NCc1cccc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048932/BDB048932.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048932/BDB048932.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048932/BDB048932.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048932/BDB048932.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048932/BDB048932.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227741	IC50	1127 nM	Low	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227741	IC50	1127 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50227741	EC50	828 nM	Moderate	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227741	IC50	10 nM	Very high	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227741	IC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50227741	EC50	57 nM	High	DOI: 10.1016/j.bmcl.2007.10.047 PMID: 18029178	1