E3Docker 2.0

< Back to small molecule database

BDBM50151001

E3L046829

Internal ID: BDB046829

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046829/BDB046829.sdf

Basic Properties

Compound ID

E3L046829

Internal ID

BDB046829

Molecular formula

C31H30N2O5

Molecular weight

510.590000

Exact mass

510.215472

XLogP

6.0011

TPSA

101.9900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

EC50 unknown 0.20000000 nM
8 activity record(s) imported

InChIKey

LHXYGMFDWCTMSZ-NDEPHWFRSA-N

SMILES

CC(CC(=O)c1ccccc1)=N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O

Aliases

BDBM50151001 (preferred) (S)-2-((Z)-1-Methyl-3-oxo-3-phenyl-propenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid (source_name) BDBM50151001 (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:BDBM50151001	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50151001	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50151001	Open	-	10.1021/jm030631e; 10.1016/j.bmc.2008.01.051; 10.1016/j.bmcl.2010.02.071 PMID: 15293980; 18272370; 20299214
PubChem	CID57180857	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(CC(=O)c1ccccc1)=N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046829/BDB046829.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046829/BDB046829.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046829/BDB046829.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046829/BDB046829.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046829/BDB046829.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50151001	EC50	10 nM	Very high	DOI: 10.1016/j.bmcl.2010.02.071 PMID: 20299214	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50151001	EC50	2.3 nM	Very high	DOI: 10.1016/j.bmc.2008.01.051 PMID: 18272370	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50151001	EC50	2 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50151001	Ki	2 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50151001	EC50	2.7 nM	Very high	DOI: 10.1016/j.bmcl.2010.02.071 PMID: 20299214	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50151001	EC50	0.28 nM	Very high	DOI: 10.1016/j.bmc.2008.01.051 PMID: 18272370	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50151001	EC50	0.2 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50151001	Ki	1 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1