< Back to small molecule database

BDBM50179829

E3L047706
Internal ID: BDB047706
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047706/BDB047706.sdf
Basic Properties
Compound ID
E3L047706
Internal ID
BDB047706
Molecular formula
C28H30ClFO5
Molecular weight
500.994000
Exact mass
500.176580
XLogP
7.5528
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
BQEHYSRPYVMYQA-UHFFFAOYSA-N
SMILES
CCC(CC)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179829 (preferred) 2-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)benzyl)-2-ethylbutanoic acid (source_name) BDBM50179829 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179829 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179829 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047706/BDB047706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047706/BDB047706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047706/BDB047706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047706/BDB047706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047706/BDB047706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179829 IC50 22 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179829 EC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1