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BDBM50195711

E3L048193

Internal ID: BDB048193

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048193/BDB048193.sdf

Basic Properties

Compound ID

E3L048193

Internal ID

BDB048193

Molecular formula

C27H26N4O6

Molecular weight

502.527000

Exact mass

502.185235

XLogP

4.3673

TPSA

136.6700

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

EC50 unknown 7.00000000 nM
4 activity record(s) imported

InChIKey

CASKZOPCCIBBBW-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1

Aliases

BDBM50195711 (preferred) 3-(4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-(((pyrazin-2-yloxy)carbonyl)methyl)phenyl)propanoic acid (source_name) BDBM50195711 (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:BDBM50195711	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195711	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195711	Open	-	10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem	CID44420506	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)Oc2cnccn2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048193/BDB048193.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048193/BDB048193.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048193/BDB048193.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048193/BDB048193.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048193/BDB048193.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195711	IC50	53 nM	High	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195711	EC50	35 nM	High	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195711	IC50	17 nM	High	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195711	EC50	7 nM	Very high	DOI: 10.1016/j.bmcl.2006.09.011 PMID: 17005394	1