E3Docker 2.0

BDBM50199778

E3L048307

Internal ID: BDB048307

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB048307/BDB048307.sdf

Basic Properties

Compound ID

E3L048307

Internal ID

BDB048307

Molecular formula

C25H29NO4S

Molecular weight

439.577000

Exact mass

439.181729

XLogP

5.9345

TPSA

68.6500

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 346.00000000 nM
6 activity record(s) imported

InChIKey

AMPYGPPEIAEMQM-GOSISDBHSA-N

SMILES

CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1

Aliases

BDBM50199778 (preferred) 3-(4-((R)-3-(4-ethyl-2-(thiazol-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid (source_name) BDBM50199778 (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:BDBM50199778	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50199778	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50199778	Open	-	10.1016/j.bmcl.2006.11.029; 10.1016/j.bmc.2012.04.005 PMID: 17129725; 22564380
PubChem	CID11751021	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048307/BDB048307.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048307/BDB048307.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048307/BDB048307.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048307/BDB048307.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048307/BDB048307.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50199778	IC50	4100 nM	Low	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50199778	IC50	4102 nM	Low	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50199778	EC50	2680 nM	Low	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50199778	IC50	346 nM	Moderate	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50199778	IC50	346 nM	Moderate	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50199778	EC50	837 nM	Moderate	DOI: 10.1016/j.bmcl.2006.11.029 PMID: 17129725	1