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BDBM50195077

E3L048135

Internal ID: BDB048135

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB048135/BDB048135.sdf

Basic Properties

Compound ID

E3L048135

Internal ID

BDB048135

Molecular formula

C22H24N2O5

Molecular weight

396.443000

Exact mass

396.168522

XLogP

3.6987

TPSA

94.6800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

EC50 unknown 335.00000000 nM
4 activity record(s) imported

InChIKey

HLEQAMRJYWQJCX-UHFFFAOYSA-N

SMILES

COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O

Aliases

BDBM50195077 (preferred) 2-Methoxy-2-methyl-3-(5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-2-yl)propanoic acid (source_name) BDBM50195077 (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:BDBM50195077	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50195077	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50195077	Open	-	10.1016/j.bmcl.2006.08.105 PMID: 16979341
PubChem	CID11463604	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cn1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048135/BDB048135.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048135/BDB048135.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048135/BDB048135.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048135/BDB048135.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048135/BDB048135.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195077	EC50	882 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50195077	Ki	4800 nM	Low	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195077	EC50	335 nM	Moderate	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50195077	Ki	1600 nM	Low	DOI: 10.1016/j.bmcl.2006.08.105 PMID: 16979341	1