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BDBM50179845

E3L047720
Internal ID: BDB047720
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047720/BDB047720.sdf
Basic Properties
Compound ID
E3L047720
Internal ID
BDB047720
Molecular formula
C24H22ClFO6
Molecular weight
460.885000
Exact mass
460.108894
XLogP
5.9712
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 62.00000000 nM
2 activity record(s) imported
InChIKey
KPKPMULDXRAMNI-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179845 (preferred) 2-(4-(2-(2-Chloro-4-(4-fluorophenoxy)phenoxy)ethoxy)phenoxy)-2-methylpropanoic acid (source_name) BDBM50179845 (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:BDBM50179845 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179845 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409198 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(OCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047720/BDB047720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047720/BDB047720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047720/BDB047720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047720/BDB047720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047720/BDB047720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179845 EC50 62 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179845 EC50 87 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1