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BDBM50049240

E3L044932

Internal ID: BDB044932

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB044932/BDB044932.sdf

Basic Properties

Compound ID

E3L044932

Internal ID

BDB044932

Molecular formula

C19H20N2O3S

Molecular weight

356.447000

Exact mass

356.119463

XLogP

3.3117

TPSA

75.2100

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

EC50 unknown 88.00000000 nM
29 activity record(s) imported

InChIKey

IYYGBZJXHJSLEV-UHFFFAOYSA-N

SMILES

CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1

Aliases

BDBM50049240 (preferred) 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (source_name) BDBM50049240 (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:BDBM50049240	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50049240	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50049240	Open	-	10.1016/s0960-894x(01)00649-7; 10.1021/jm9804127; 10.1021/jm021027r; 10.1016/j.bmcl.2007.05.081; 10.1016/j.bmc.2010.09.068; 10.1016/j.bmcl.2012.02.043; 10.1021/jm990554g; 10.1021/jm010964g; 10.1021/np500605v; 10.1021/jm0309046; 10.1016/j.bmcl.2010.03.008; 10.1016/j.bmc.2010.06.102; 10.1016/j.bmcl.2010.11.032; 10.1016/j.bmcl.2011.02.032; 10.1021/jm200409s; 10.1016/j.bmc.2011.08.003; 10.1016/j.bmc.2012.01.025; 10.1016/s0960-894x(00)00003-2; 10.1021/jm0510880; 10.1016/j.bmcl.2010.02.073; 10.1021/jm301194c; 10.1016/j.bmcl.2012.09.111; 10.1016/j.bmcl.2012.11.088; 10.1021/jm010490l PMID: 11720854; 9836620; 12672231; 17574414; 21030263; 22424975; 10691680; 11831892; 25333853; 14584939; 20307981; 20656494; 21130649; 21377875; 21557540; 21873070; 22341573; 10714503; 16821769; 20219371; 23130964; 23102891; 23265881; 11906293
PubChem	CID53942694	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044932/BDB044932.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044932/BDB044932.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044932/BDB044932.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044932/BDB044932.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044932/BDB044932.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50049240	IC50	>10000 nM	Low	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50049240	EC50	6680 nM	Low	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50049240	EC50	6680 nM	Low	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	IC50	8000 nM	Low	DOI: 10.1016/j.bmcl.2012.02.043 PMID: 22424975	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	IC50	855 nM	Moderate	DOI: 10.1016/j.bmc.2010.09.068 PMID: 21030263	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	IC50	800 nM	Moderate	DOI: 10.1016/j.bmcl.2007.05.081 PMID: 17574414	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	IC50	7400 nM	Low	DOI: 10.1021/jm021027r PMID: 12672231	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	580 nM	Moderate	DOI: 10.1021/jm990554g PMID: 10691680	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	550 nM	Moderate	DOI: 10.1021/jm0510880 PMID: 16821769	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	970 nM	Moderate	DOI: 10.1021/jm010964g PMID: 11831892	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	1280 nM	Low	DOI: 10.1016/j.bmcl.2012.11.088 PMID: 23265881	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	300 nM	Moderate	DOI: 10.1016/j.bmc.2011.08.003 PMID: 21873070	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	970 nM	Moderate	DOI: 10.1021/jm0309046 PMID: 14584939	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	300 nM	Moderate	DOI: 10.1016/j.bmcl.2010.03.008 PMID: 20307981	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	800 nM	Moderate	DOI: 10.1016/j.bmcl.2012.09.111 PMID: 23102891	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	570 nM	Moderate	DOI: 10.1016/j.bmc.2012.01.025 PMID: 22341573	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	140 nM	Moderate	DOI: 10.1016/j.bmc.2010.06.102 PMID: 20656494	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	390 nM	Moderate	DOI: 10.1016/j.bmcl.2010.11.032 PMID: 21130649	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	200 nM	Moderate	DOI: 10.1021/jm301194c PMID: 23130964	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	390 nM	Moderate	DOI: 10.1016/j.bmcl.2011.02.032 PMID: 21377875	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	7600 nM	Low	DOI: 10.1016/s0960-894x(00)00003-2 PMID: 10714503	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	1280 nM	Low	DOI: 10.1021/jm200409s PMID: 21557540	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	490 nM	Moderate	DOI: 10.1021/jm010490l PMID: 11906293	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	589 nM	Moderate	DOI: 10.1021/jm9804127 PMID: 9836620	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	580 nM	Moderate	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	210 nM	Moderate	DOI: 10.1021/np500605v PMID: 25333853	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	EC50	88 nM	High	DOI: 10.1016/j.bmcl.2010.02.073 PMID: 20219371	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	Ki	630 nM	Moderate	DOI: 10.1016/s0960-894x(01)00649-7 PMID: 11720854	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50049240	Ki	1230 nM	Low	DOI: 10.1021/jm9804127 PMID: 9836620	1