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Tesaglitazar

E3L001245

Internal ID: BDB001245

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB001245/BDB001245.sdf

Basic Properties

Compound ID

E3L001245

Internal ID

BDB001245

Molecular formula

C20H24O7S

Molecular weight

408.472000

Exact mass

408.124274

XLogP

2.6787

TPSA

99.1300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

28 / 2

Activity summary

EC50 unknown 13.00000000 nM
17 activity record(s) imported

InChIKey

CXGTZJYQWSUFET-IBGZPJMESA-N

SMILES

CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O

Aliases

BDBM28798 (preferred) Tesaglitazar (source_name) BDBM28798 (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:BDBM28798	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM28798	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM28798	Open	-	10.1016/j.bmcl.2008.01.067; 10.1021/jm021027r; 10.1016/j.bmcl.2008.08.020; 10.1016/j.bmcl.2008.08.112; 10.1016/j.bmcl.2017.05.037; 10.1021/jm8003416; 10.1021/jm030631e PMID: 18255290; 12672231; 18771917; 18805005; 28539218; 18826205; 15293980
PubChem	CID208901	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001245/BDB001245.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001245/BDB001245.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001245/BDB001245.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001245/BDB001245.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001245/BDB001245.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	IC50	3800 nM	Low	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	3124 nM	Low	DOI: 10.1021/jm8003416 PMID: 18826205	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	37 nM	High	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	3800 nM	Low	DOI: 10.1016/j.bmcl.2017.05.037 PMID: 28539218	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	820 nM	Moderate	DOI: 10.1016/j.bmcl.2008.08.112 PMID: 18805005	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	414 nM	Moderate	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	3120 nM	Low	DOI: 10.1016/j.bmcl.2008.08.020 PMID: 18771917	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	1700 nM	Low	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	EC50	1200 nM	Low	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM28798	Ki	1000 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	IC50	350 nM	Moderate	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	EC50	704 nM	Moderate	DOI: 10.1016/j.bmcl.2008.08.020 PMID: 18771917	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	EC50	360 nM	Moderate	DOI: 10.1016/j.bmcl.2017.05.037 PMID: 28539218	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	EC50	1300 nM	Low	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	EC50	13 nM	High	DOI: 10.1016/j.bmcl.2008.08.112 PMID: 18805005	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	EC50	704 nM	Moderate	DOI: 10.1021/jm8003416 PMID: 18826205	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM28798	Ki	18 nM	High	DOI: 10.1016/j.bmcl.2008.01.067 PMID: 18255290	1