< Back to small molecule database

BDBM50179834

E3L047709
Internal ID: BDB047709
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047709/BDB047709.sdf
Basic Properties
Compound ID
E3L047709
Internal ID
BDB047709
Molecular formula
C25H24ClFO6
Molecular weight
474.912000
Exact mass
474.124544
XLogP
6.3613
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
UCLRDDFYVYAFHG-UHFFFAOYSA-N
SMILES
CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O
Aliases
BDBM50179834 (preferred) 2-(3-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)phenoxy)-2-methylpropanoic acid (source_name) BDBM50179834 (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:BDBM50179834 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179834 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047709/BDB047709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047709/BDB047709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047709/BDB047709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047709/BDB047709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047709/BDB047709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179834 EC50 21 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179834 EC50 36 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1