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BDBM50127934

E3L046242

Internal ID: BDB046242

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046242/BDB046242.sdf

Basic Properties

Compound ID

E3L046242

Internal ID

BDB046242

Molecular formula

C28H29NO6S

Molecular weight

507.608000

Exact mass

507.171559

XLogP

6.4103

TPSA

90.0100

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

EC50 unknown 400.00000000 nM
5 activity record(s) imported

InChIKey

IKHJIOCGLVRYRW-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1OC

Aliases

BDBM50127934 (preferred) 5-{3-Methoxy-4-[3-(4-phenoxy-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50127934 (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:BDBM50127934	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50127934	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50127934	Open	-	10.1016/s0960-894x(03)00257-9; 10.1007/s00044-010-9428-9 PMID: 12729668
PubChem	CID91932577	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046242/BDB046242.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046242/BDB046242.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046242/BDB046242.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046242/BDB046242.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046242/BDB046242.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127934	IC50	>50000 nM	Low	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127934	EC50	>3000 nM	Low	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127934	IC50	1000 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127934	EC50	400 nM	Moderate	DOI: 10.1007/s00044-010-9428-9	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127934	EC50	400 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1