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BDBM50234375

E3L049126

Internal ID: BDB049126

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049126/BDB049126.sdf

Basic Properties

Compound ID

E3L049126

Internal ID

BDB049126

Molecular formula

C32H38N2O5

Molecular weight

530.665000

Exact mass

530.278072

XLogP

5.6843

TPSA

80.5900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

39 / 4

Activity summary

EC50 unknown 7.90000000 nM
3 activity record(s) imported

InChIKey

XPMZAYBVAONKQR-HEUQYUJVSA-N

SMILES

CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O

Aliases

BDBM50234375 (preferred) (2S)-2-ethoxy-3-[4-[2-[6-[(Z)-N-methoxy-C-phenylcarbonimidoyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]ethoxy]phenyl]propanoic acid (source_name) BDBM50234375 (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:BDBM50234375	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50234375	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50234375	Open	-	10.1016/j.bmcl.2008.01.067 PMID: 18255290
PubChem	CID25008799	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049126/BDB049126.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049126/BDB049126.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049126/BDB049126.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049126/BDB049126.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049126/BDB049126.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50234375	EC50	114 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50234375	EC50	7.9 nM	Very high	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50234375	Ki	18 nM	High	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1