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BDBM50195082

E3L048140

Internal ID: BDB048140

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048140/BDB048140.sdf

Basic Properties

Compound ID

E3L048140

Internal ID

BDB048140

Molecular formula

C24H26N2O6

Molecular weight

438.480000

Exact mass

438.179087

XLogP

3.8514

TPSA

103.9100

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

Ki unknown 93.00000000 nM
4 activity record(s) imported

InChIKey

YYRRZFCGMQUACY-UHFFFAOYSA-N

SMILES

COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)cc1

Aliases

BDBM50195082 (preferred) 2-((5-(2-(2-(4-Methoxyphenyl)-5-methyloxazol-4-yl)ethoxy)pyridin-2-yl)methyl)-tetrahydrofuran-2-carboxylic acid (source_name) BDBM50195082 (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:BDBM50195082	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195082	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195082	Open	-	10.1016/j.bmcl.2006.08.105 PMID: 16979341
PubChem	CID44419890	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(-c2nc(CCOc3ccc(CC4(C(=O)O)CCCO4)nc3)c(C)o2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048140/BDB048140.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048140/BDB048140.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048140/BDB048140.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048140/BDB048140.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048140/BDB048140.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195082	EC50	437 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195082	Ki	840 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195082	EC50	105 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195082	Ki	93 nM	High	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1