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BDBM50188035

E3L047864

Internal ID: BDB047864

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047864/BDB047864.sdf

Basic Properties

Compound ID

E3L047864

Internal ID

BDB047864

Molecular formula

C24H23ClN2O4

Molecular weight

438.911000

Exact mass

438.134635

XLogP

5.3386

TPSA

77.4900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

IC50 unknown 24.00000000 nM
4 activity record(s) imported

InChIKey

HMMQETYZLNQVSF-UHFFFAOYSA-N

SMILES

CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O

Aliases

BDBM50188035 (preferred) 3-(1-((2-(3-chlorophenyl)-5-methyloxazol-4-yl)methyl)-1H-indol-5-yl)-2-ethoxypropanoic acid (source_name) BDBM50188035 (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:BDBM50188035	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50188035	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50188035	Open	-	10.1016/j.bmcl.2006.05.007 PMID: 16737814
PubChem	CID9980586	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047864/BDB047864.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047864/BDB047864.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047864/BDB047864.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047864/BDB047864.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047864/BDB047864.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50188035	IC50	396 nM	Moderate	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50188035	EC50	130 nM	Moderate	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50188035	IC50	24 nM	High	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50188035	EC50	60 nM	High	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1