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BDBM50127918

E3L046226

Internal ID: BDB046226

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB046226/BDB046226.sdf

Basic Properties

Compound ID

E3L046226

Internal ID

BDB046226

Molecular formula

C34H34N2O7S2

Molecular weight

646.787000

Exact mass

646.180743

XLogP

7.5109

TPSA

126.9500

HBA / HBD

8 / 3

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

EC50 unknown 500.00000000 nM
5 activity record(s) imported

InChIKey

HWZDKQMLMHWFAX-UHFFFAOYSA-N

SMILES

CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1

Aliases

BDBM50127918 (preferred) N-[4-(4-{3-[4-(2,4-Dioxo-thiazolidin-5-yl)-phenoxy]-propoxy}-3-propyl-phenoxy)-phenyl]-4-methyl-benzenesulfonamide (source_name) BDBM50127918 (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:BDBM50127918	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50127918	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50127918	Open	-	10.1016/s0960-894x(03)00257-9; 10.1007/s00044-010-9428-9 PMID: 12729668
PubChem	CID91486963	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCCCOc1ccc(-c2sc(=O)[nH]c2O)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046226/BDB046226.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046226/BDB046226.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046226/BDB046226.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046226/BDB046226.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046226/BDB046226.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50127918	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:BDBM50127918	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:BDBM50127918	IC50	5700 nM	Low	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127918	EC50	500 nM	Moderate	DOI: 10.1007/s00044-010-9428-9	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50127918	EC50	500 nM	Moderate	DOI: 10.1016/s0960-894x(03)00257-9 PMID: 12729668	1