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BDBM50127924

E3L046232

Internal ID: BDB046232

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046232/BDB046232.sdf

Basic Properties

Compound ID

E3L046232

Internal ID

BDB046232

Molecular formula

C28H29NO7S2

Molecular weight

555.674000

Exact mass

555.138544

XLogP

5.8052

TPSA

114.9200

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

EC50 unknown 120.00000000 nM
5 activity record(s) imported

InChIKey

WRZHWJIGRKKWNB-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1

Aliases

BDBM50127924 (preferred) 5-(4-{3-[4-(4-Methanesulfonyl-phenoxy)-2-propyl-phenoxy]-propoxy}-phenyl)-thiazolidine-2,4-dione (source_name) BDBM50127924 (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:BDBM50127924	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50127924	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50127924	Open	-	10.1016/s0960-894x(03)00257-9; 10.1007/s00044-010-9428-9 PMID: 12729668
PubChem	CID91318295	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046232/BDB046232.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046232/BDB046232.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046232/BDB046232.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046232/BDB046232.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046232/BDB046232.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127924	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:BDBM50127924	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:BDBM50127924	IC50	250 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127924	EC50	120 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127924	EC50	120 nM	Moderate	DOI: 10.1007/s00044-010-9428-9	1