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BDBM50179837

E3L047712
Internal ID: BDB047712
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047712/BDB047712.sdf
Basic Properties
Compound ID
E3L047712
Internal ID
BDB047712
Molecular formula
C24H22ClFO5
Molecular weight
444.886000
Exact mass
444.113980
XLogP
6.1365
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 675.00000000 nM
2 activity record(s) imported
InChIKey
QWHTUOJQQMXSOP-UHFFFAOYSA-N
SMILES
O=C(O)CCc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1
Aliases
BDBM50179837 (preferred) 3-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)phenyl)propanoic acid (source_name) BDBM50179837 (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:BDBM50179837 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179837 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179837 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047712/BDB047712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047712/BDB047712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047712/BDB047712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047712/BDB047712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047712/BDB047712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179837 IC50 675 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179837 IC50 6440 nM Low DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1