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Muraglitazar

E3L046826

Internal ID: BDB046826

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046826/BDB046826.sdf

Basic Properties

Compound ID

E3L046826

Internal ID

BDB046826

Molecular formula

C29H28N2O7

Molecular weight

516.550000

Exact mass

516.189651

XLogP

5.3657

TPSA

111.3300

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

EC50 unknown 3.00000000 nM
25 activity record(s) imported

InChIKey

IRLWJILLXJGJTD-UHFFFAOYSA-N

SMILES

COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1

Aliases

BDBM50150998 (preferred) Muraglitazar (source_name) BDBM50150998 (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:BDBM50150998	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50150998	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50150998	Open	-	10.1021/jm0496436; 10.1124/dmd.106.012450; 10.1016/j.bmcl.2008.05.014; 10.1016/j.bmc.2018.10.033; 10.1021/jm030631e; 10.1016/j.bmcl.2015.01.066; 10.1016/j.bmcl.2008.08.020; 10.1016/j.bmcl.2009.01.030; 10.1016/j.bmcl.2008.10.062; 10.1016/j.ejmech.2017.06.006 PMID: 15771468; 17062777; 18511276; 30429097; 15293980; 25686852; 18771917; 19201606; 18976908; 28609708
PubChem	CID206044	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046826/BDB046826.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046826/BDB046826.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046826/BDB046826.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046826/BDB046826.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046826/BDB046826.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	IC50	188 nM	Moderate	DOI: 10.1124/dmd.106.012450 PMID: 17062777	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	IC50	190 nM	Moderate	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	IC50	250 nM	Moderate	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	40 nM	High	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	35 nM	High	DOI: 10.1124/dmd.106.012450 PMID: 17062777	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	1410 nM	Low	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	320 nM	Moderate	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	240 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	4110 nM	Low	DOI: 10.1016/j.bmcl.2008.08.020 PMID: 18771917	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	1410 nM	Low	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	150 nM	Moderate	DOI: 10.1016/j.bmcl.2008.10.062 PMID: 18976908	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50150998	EC50	595 nM	Moderate	DOI: 10.1016/j.ejmech.2017.06.006 PMID: 28609708	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	IC50	190 nM	Moderate	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	IC50	247 nM	Moderate	DOI: 10.1124/dmd.106.012450 PMID: 17062777	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	IC50	1410 nM	Low	DOI: 10.1124/dmd.106.012450 PMID: 17062777	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	IC50	250 nM	Moderate	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	IC50	120 nM	Moderate	DOI: 10.1016/j.bmc.2018.10.033 PMID: 30429097	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	3 nM	Very high	DOI: 10.1016/j.ejmech.2017.06.006 PMID: 28609708	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	35 nM	High	DOI: 10.1016/j.bmcl.2015.01.066 PMID: 25686852	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	90 nM	High	DOI: 10.1016/j.bmcl.2008.10.062 PMID: 18976908	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	110 nM	Moderate	DOI: 10.1021/jm0496436 PMID: 15771468	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	35 nM	High	DOI: 10.1016/j.bmcl.2009.01.030 PMID: 19201606	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	120 nM	Moderate	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	1410 nM	Low	DOI: 10.1016/j.bmcl.2008.05.014 PMID: 18511276	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50150998	EC50	153 nM	Moderate	DOI: 10.1016/j.bmcl.2008.08.020 PMID: 18771917	1