E3Docker 2.0

BDBM50157060

E3L047030

Internal ID: BDB047030

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB047030/BDB047030.sdf

Basic Properties

Compound ID

E3L047030

Internal ID

BDB047030

Molecular formula

C26H24O5

Molecular weight

416.473000

Exact mass

416.162374

XLogP

4.9416

TPSA

64.9900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 13.00000000 nM
6 activity record(s) imported

InChIKey

PXPYSVWYMMGIEN-VWLOTQADSA-N

SMILES

CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O

Aliases

BDBM50157060 (preferred) (S)-2-Methoxy-3-{4-[4-(4-phenoxy-phenoxy)-but-1-ynyl]-phenyl}-propionic acid (source_name) BDBM50157060 (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:BDBM50157060	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50157060	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50157060	Open	-	10.1016/j.bmcl.2004.10.042; 10.1016/j.bmc.2012.04.005 PMID: 15582409; 22564380
PubChem	CID10136660	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047030/BDB047030.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047030/BDB047030.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047030/BDB047030.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047030/BDB047030.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047030/BDB047030.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50157060	IC50	1153 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50157060	IC50	1154 nM	Low	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50157060	EC50	1880 nM	Low	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50157060	IC50	13 nM	High	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50157060	IC50	13 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50157060	EC50	103 nM	Moderate	DOI: 10.1016/j.bmcl.2004.10.042 PMID: 15582409	1