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GW 9578

E3L001246

Internal ID: BDB001246

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001246/BDB001246.sdf

Basic Properties

Compound ID

E3L001246

Internal ID

BDB001246

Molecular formula

C26H34F2N2O3S

Molecular weight

492.632000

Exact mass

492.225820

XLogP

6.9671

TPSA

69.6400

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

34 / 2

Activity summary

EC50 unknown 6.00000000 nM
17 activity record(s) imported

InChIKey

KYQNYMXQHLMADB-UHFFFAOYSA-N

SMILES

CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F

Aliases

BDBM28799 (preferred) GW 9578 (source_name) BDBM28799 (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:BDBM28799	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28799	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28799	Open	-	10.1021/jm034173l; 10.1021/jm9903601; 10.1021/jm990554g; 10.1016/s0960-894x(01)00188-3; 10.1016/j.bmcl.2009.02.072; 10.1016/j.bmcl.2010.04.019; 10.1016/j.bmcl.2007.10.041; 10.1021/jm101360s PMID: 14613314; 10508427; 10691680; 11354382; 19275963; 20452212; 18029176; 22260081
PubChem	CID9870304	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001246/BDB001246.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001246/BDB001246.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001246/BDB001246.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001246/BDB001246.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001246/BDB001246.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	IC50	120 nM	Moderate	DOI: 10.1021/jm034173l PMID: 14613314	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	50 nM	High	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	450 nM	Moderate	DOI: 10.1016/j.bmcl.2007.10.041 PMID: 18029176	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	50 nM	High	DOI: 10.1016/s0960-894x(01)00188-3 PMID: 11354382	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	50 nM	High	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	340 nM	Moderate	DOI: 10.1021/jm034173l PMID: 14613314	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	100 nM	High	DOI: 10.1016/j.bmcl.2010.04.019 PMID: 20452212	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	6 nM	Very high	DOI: 10.1021/jm101360s PMID: 22260081	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28799	EC50	250 nM	Moderate	DOI: 10.1016/j.bmcl.2009.02.072 PMID: 19275963	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	IC50	550 nM	Moderate	DOI: 10.1021/jm034173l PMID: 14613314	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	1000 nM	Moderate	DOI: 10.1021/jm9903601 PMID: 10508427	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	1000 nM	Moderate	DOI: 10.1016/s0960-894x(01)00188-3 PMID: 11354382	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	250 nM	Moderate	DOI: 10.1016/j.bmcl.2009.02.072 PMID: 19275963	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	1000 nM	Moderate	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	1000 nM	Moderate	DOI: 10.1016/j.bmcl.2010.04.019 PMID: 20452212	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	1900 nM	Low	DOI: 10.1021/jm034173l PMID: 14613314	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28799	EC50	500 nM	Moderate	DOI: 10.1016/j.bmcl.2007.10.041 PMID: 18029176	1