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BDBM50194633

E3L048094

Internal ID: BDB048094

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048094/BDB048094.sdf

Basic Properties

Compound ID

E3L048094

Internal ID

BDB048094

Molecular formula

C26H24ClF3O5

Molecular weight

508.920000

Exact mass

508.126436

XLogP

7.4047

TPSA

64.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

IC50 unknown 61.00000000 nM
6 activity record(s) imported

InChIKey

HIOGFQCBUGMDNX-QGZVFWFLSA-N

SMILES

C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1

Aliases

BDBM50194633 (preferred) (R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-trifluoromethyl-phenyl}-propionic acid (source_name) BDBM50194633 (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:BDBM50194633	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50194633	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50194633	Open	-	10.1021/jm060617c; 10.1016/j.bmc.2012.04.005 PMID: 16970391; 22564380
PubChem	CID16085982	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](CCOc1ccc(CCC(=O)O)c(C(F)(F)F)c1)Oc1ccc(Cl)cc1Oc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048094/BDB048094.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048094/BDB048094.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048094/BDB048094.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048094/BDB048094.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048094/BDB048094.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194633	IC50	4385 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194633	IC50	4386 nM	Low	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50194633	EC50	2067 nM	Low	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194633	IC50	61 nM	High	DOI: 10.1021/jm060617c PMID: 16970391	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194633	IC50	61 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50194633	EC50	355 nM	Moderate	DOI: 10.1021/jm060617c PMID: 16970391	1