E3Docker 2.0

< Back to small molecule database

BDBM50145722

E3L046673

Internal ID: BDB046673

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046673/BDB046673.sdf

Basic Properties

Compound ID

E3L046673

Internal ID

BDB046673

Molecular formula

C28H27NO5

Molecular weight

457.526000

Exact mass

457.188923

XLogP

5.7363

TPSA

81.7900

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

EC50 unknown 3.00000000 nM
16 activity record(s) imported

InChIKey

JSTSZHVRXHMZQK-NDEPHWFRSA-N

SMILES

Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1

Aliases

BDBM50145722 (preferred) (S)-2-Methyl-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-phenoxy-propionic acid (source_name) BDBM50145722 (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:BDBM50145722	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50145722	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50145722	Open	-	10.1021/jm0342616; 10.1016/j.bmc.2012.04.005; 10.1007/s00044-012-0003-4; 10.1007/s00044-011-9818-7; 10.1016/j.bmcl.2004.09.031 PMID: 15115385; 22564380; 15546740
PubChem	CID10004270	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046673/BDB046673.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046673/BDB046673.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046673/BDB046673.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046673/BDB046673.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046673/BDB046673.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	IC50	21 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	IC50	21 nM	High	DOI: 10.1016/j.bmcl.2004.09.031 PMID: 15546740	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	IC50	21 nM	High	DOI: 10.1021/jm0342616 PMID: 15115385	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	EC50	5 nM	Very high	DOI: 10.1016/j.bmcl.2004.09.031 PMID: 15546740	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	EC50	5 nM	Very high	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	EC50	5 nM	Very high	DOI: 10.1021/jm0342616 PMID: 15115385	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50145722	EC50	5 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50145722	IC50	14 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50145722	IC50	14 nM	High	DOI: 10.1021/jm0342616 PMID: 15115385	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50145722	EC50	3 nM	Very high	DOI: 10.1021/jm0342616 PMID: 15115385	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50145722	EC50	3 nM	Very high	DOI: 10.1007/s00044-012-0003-4	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50145722	EC50	3 nM	Very high	DOI: 10.1007/s00044-011-9818-7	1