E3Docker 2.0

BDBM50133663

E3L046441

Internal ID: BDB046441

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB046441/BDB046441.sdf

Basic Properties

Compound ID

E3L046441

Internal ID

BDB046441

Molecular formula

C28H27NO5S

Molecular weight

489.593000

Exact mass

489.160994

XLogP

5.8404

TPSA

88.6200

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 19.00000000 nM
7 activity record(s) imported

InChIKey

BZOJZXAZYCWFPH-UHFFFAOYSA-N

SMILES

CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1

Aliases

BDBM50133663 (preferred) 5-{3-[3-(4-Benzoyl-2-propyl-phenoxy)-propoxy]-phenyl}-thiazolidine-2,4-dione (source_name) BDBM50133663 (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:BDBM50133663	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50133663	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50133663	Open	-	10.1016/s0960-894x(03)00785-6; 10.1016/j.ejmech.2011.03.040; 10.1016/j.bmc.2012.04.005 PMID: 14505666; 21482446; 22564380
PubChem	CID91932652	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(C(=O)c2ccccc2)ccc1OCCCOc1cccc(-c2sc(=O)[nH]c2O)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046441/BDB046441.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046441/BDB046441.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046441/BDB046441.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046441/BDB046441.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046441/BDB046441.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50133663	IC50	90 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50133663	IC50	90 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50133663	EC50	>3000 nM	Low	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133663	IC50	19 nM	High	DOI: 10.1016/j.ejmech.2011.03.040 PMID: 21482446	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133663	IC50	19 nM	High	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133663	IC50	19 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50133663	EC50	167 nM	Moderate	DOI: 10.1016/s0960-894x(03)00785-6 PMID: 14505666	1