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BDBM50131503

E3L046354

Internal ID: BDB046354

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046354/BDB046354.sdf

Basic Properties

Compound ID

E3L046354

Internal ID

BDB046354

Molecular formula

C27H27NO5S

Molecular weight

477.582000

Exact mass

477.160994

XLogP

6.4017

TPSA

80.7800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

EC50 unknown 10.00000000 nM
14 activity record(s) imported

InChIKey

KXIOVCNJCLEPAZ-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1

Aliases

BDBM50131503 (preferred) 5-{3-[3-(4-Phenoxy-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50131503 (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:BDBM50131503	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50131503	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50131503	Open	-	10.1021/jm030631e; 10.1016/s0960-894x(03)00505-5; 10.1016/s0960-894x(03)00785-6; 10.1016/j.ejmech.2011.03.040 PMID: 15293980; 12873517; 14505666; 21482446
PubChem	CID54018601	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(Oc2ccccc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046354/BDB046354.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046354/BDB046354.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046354/BDB046354.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046354/BDB046354.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046354/BDB046354.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131503	IC50	28 nM	High	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131503	IC50	28 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131503	EC50	26 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131503	EC50	26 nM	High	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131503	EC50	30 nM	High	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50131503	Ki	30 nM	High	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	IC50	57 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	IC50	57 nM	High	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	IC50	57 nM	High	DOI: 10.1016/j.ejmech.2011.03.040 PMID: 21482446	2 source records
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	EC50	14 nM	High	DOI: 10.1016/s0960-894x(03)00505-5 PMID: 12873517	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	EC50	10 nM	Very high	DOI: 10.1021/jm030631e PMID: 15293980	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	EC50	14 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50131503	Ki	60 nM	High	DOI: 10.1021/jm030631e PMID: 15293980	1