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BDBM50195712

E3L048194

Internal ID: BDB048194

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048194/BDB048194.sdf

Basic Properties

Compound ID

E3L048194

Internal ID

BDB048194

Molecular formula

C31H32N2O5

Molecular weight

512.606000

Exact mass

512.231122

XLogP

5.5377

TPSA

101.6600

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 161.00000000 nM
4 activity record(s) imported

InChIKey

GWVGBNLWVXZVGV-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCc2ccccc2)c1

Aliases

BDBM50195712 (preferred) 3-(4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-((3-phenylpropanamido)methyl)phenyl)propanoic acid (source_name) BDBM50195712 (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:BDBM50195712	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195712	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195712	Open	-	10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem	CID44420479	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCc2ccccc2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048194/BDB048194.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048194/BDB048194.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048194/BDB048194.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048194/BDB048194.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048194/BDB048194.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195712	IC50	4962 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195712	EC50	2801 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195712	IC50	161 nM	Moderate	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195712	EC50	1019 nM	Low	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1