E3Docker 2.0

BDBM50179821

E3L047698

Internal ID: BDB047698

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB047698/BDB047698.sdf

Basic Properties

Compound ID

E3L047698

Internal ID

BDB047698

Molecular formula

C21H25ClO4

Molecular weight

376.880000

Exact mass

376.144137

XLogP

5.2313

TPSA

55.7600

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

26 / 2

Activity summary

IC50 unknown 42.00000000 nM
5 activity record(s) imported

InChIKey

SBEKBLIYTASPMP-NRFANRHFSA-N

SMILES

CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(=O)O

Aliases

BDBM50179821 (preferred) (S)-2-(4-(3-(2-chlorophenoxy)propoxy)benzyl)-2-methylbutanoic acid (source_name) BDBM50179821 (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:BDBM50179821	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50179821	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50179821	Open	-	10.1016/j.bmcl.2005.12.022; 10.1016/j.bmc.2012.04.005 PMID: 16384704; 22564380
PubChem	CID44409131	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047698/BDB047698.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047698/BDB047698.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047698/BDB047698.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047698/BDB047698.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047698/BDB047698.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50179821	IC50	42 nM	High	DOI: 10.1016/j.bmcl.2005.12.022 PMID: 16384704	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50179821	IC50	42 nM	High	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50179821	EC50	54 nM	High	DOI: 10.1016/j.bmcl.2005.12.022 PMID: 16384704	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50179821	IC50	851 nM	Moderate	DOI: 10.1016/j.bmc.2012.04.005 PMID: 22564380	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50179821	IC50	851 nM	Moderate	DOI: 10.1016/j.bmcl.2005.12.022 PMID: 16384704	1