E3Docker 2.0

BDBM50134840

E3L046453

Internal ID: BDB046453

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB046453/BDB046453.sdf

Basic Properties

Compound ID

E3L046453

Internal ID

BDB046453

Molecular formula

C22H22O4

Molecular weight

350.414000

Exact mass

350.151809

XLogP

3.7055

TPSA

55.7600

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

26 / 2

Activity summary

EC50 unknown 10.00000000 nM
6 activity record(s) imported

InChIKey

LTZUJPUCWXJTSU-VPVJOJIASA-N

SMILES

CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O

Aliases

BDBM50134840 (preferred) (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic Acid (source_name) BDBM50134840 (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:BDBM50134840	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50134840	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50134840	Open	-	10.1021/jm0309046; 10.1016/j.bmcl.2007.05.051; 10.1016/j.bmcl.2007.05.079 PMID: 14584939; 17553681; 17560785
PubChem	CID11393977	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046453/BDB046453.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046453/BDB046453.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046453/BDB046453.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046453/BDB046453.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046453/BDB046453.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50134840	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2007.05.051 PMID: 17553681	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50134840	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2007.05.079 PMID: 17560785	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50134840	EC50	67 nM	High	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50134840	EC50	1130 nM	Low	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50134840	EC50	2600 nM	Low	DOI: 10.1016/j.bmcl.2007.05.079 PMID: 17560785	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50134840	EC50	2600 nM	Low	DOI: 10.1016/j.bmcl.2007.05.051 PMID: 17553681	1