E3Docker 2.0

BDBM50179819

E3L047696

Internal ID: BDB047696

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB047696/BDB047696.sdf

Basic Properties

Compound ID

E3L047696

Internal ID

BDB047696

Molecular formula

C26H26ClFO6

Molecular weight

488.939000

Exact mass

488.140194

XLogP

6.7514

TPSA

74.2200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

EC50 unknown 35.00000000 nM
4 activity record(s) imported

InChIKey

DDPMKDJRWHFNKY-UHFFFAOYSA-N

SMILES

CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O

Aliases

BDBM50179819 (preferred) 2-(4-(4-(2-Chloro-4-(4-fluorophenoxy)phenoxy)butoxy)phenoxy)-2-methylpropanoic acid (source_name) BDBM50179819 (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:BDBM50179819	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50179819	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50179819	Open	-	10.1016/j.ejmech.2011.03.040; 10.1016/j.bmcl.2005.12.022 PMID: 21482446; 16384704
PubChem	CID44409181	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047696/BDB047696.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047696/BDB047696.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047696/BDB047696.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047696/BDB047696.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047696/BDB047696.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50179819	EC50	66 nM	High	DOI: 10.1016/j.bmcl.2005.12.022 PMID: 16384704	1
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50179819	EC50	35 nM	High	DOI: 10.1016/j.bmcl.2005.12.022 PMID: 16384704	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50179819	IC50	7690 nM	Low	DOI: 10.1016/j.ejmech.2011.03.040 PMID: 21482446	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50179819	EC50	7690 nM	Low	DOI: 10.1016/j.bmcl.2005.12.022 PMID: 16384704	1