E3Docker 2.0

< Back to small molecule database

BDBM50377317

E3L054449

Internal ID: BDB054449

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB054449/BDB054449.sdf

Basic Properties

Compound ID

E3L054449

Internal ID

BDB054449

Molecular formula

C31H30N2O4

Molecular weight

494.591000

Exact mass

494.220557

XLogP

6.0156

TPSA

75.8000

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

EC50 > 7500.00000000 nM
4 activity record(s) imported

InChIKey

RYWMZXARDFYYQX-UHFFFAOYSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(C(=O)O)CCN(Cc3ccccc3)C2)c1

Aliases

BDBM50377317 (preferred) 1-benzyl-5-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (source_name) BDBM50377317 (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:BDBM50377317	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50377317	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50377317	Open	-	10.1016/j.bmcl.2008.05.014 PMID: 18511276
PubChem	CID44449220	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(C(=O)O)CCN(Cc3ccccc3)C2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054449/BDB054449.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054449/BDB054449.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054449/BDB054449.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054449/BDB054449.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054449/BDB054449.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50377317	IC50	>27500 nM	Low	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50377317	EC50	>7500 nM	Low	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50377317	IC50	>27500 nM	Low	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50377317	EC50	>7500 nM	Low	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1