E3Docker 2.0

< Back to small molecule database

BDBM50234374

E3L049125

Internal ID: BDB049125

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB049125/BDB049125.sdf

Basic Properties

Compound ID

E3L049125

Internal ID

BDB049125

Molecular formula

C34H42N2O5

Molecular weight

558.719000

Exact mass

558.309372

XLogP

6.1628

TPSA

69.5900

HBA / HBD

7 / 0

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

EC50 unknown 14.00000000 nM
3 activity record(s) imported

InChIKey

LOIPZYXFUYLDKZ-NRFMNZLYSA-N

SMILES

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

Aliases

BDBM50234374 (preferred) (S)-ethyl 2-ethoxy-3-(4-(2-(6-((methoxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)propanoate (source_name) BDBM50234374 (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:BDBM50234374	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50234374	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50234374	Open	-	10.1016/j.bmcl.2008.01.067 PMID: 18255290
PubChem	CID44447160	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(=O)[C@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)OCC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049125/BDB049125.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049125/BDB049125.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049125/BDB049125.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049125/BDB049125.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049125/BDB049125.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50234374	EC50	29 nM	High	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50234374	EC50	14 nM	High	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50234374	Ki	10000 nM	Low	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1