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BDBM50179822

E3L047699
Internal ID: BDB047699
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047699/BDB047699.sdf
Basic Properties
Compound ID
E3L047699
Internal ID
BDB047699
Molecular formula
C28H28ClFO5
Molecular weight
498.978000
Exact mass
498.160930
XLogP
7.1627
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 15.00000000 nM
2 activity record(s) imported
InChIKey
GNUXGVDZLWXMPV-UHFFFAOYSA-N
SMILES
O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C1CCC1
Aliases
BDBM50179822 (preferred) 3-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)phenyl)-2-cyclobutylpropanoic acid (source_name) BDBM50179822 (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:BDBM50179822 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179822 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047699/BDB047699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047699/BDB047699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047699/BDB047699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047699/BDB047699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047699/BDB047699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179822 IC50 116 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179822 EC50 15 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1