< Back to small molecule database

BDBM50179836

E3L047711
Internal ID: BDB047711
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047711/BDB047711.sdf
Basic Properties
Compound ID
E3L047711
Internal ID
BDB047711
Molecular formula
C23H26ClF3O5
Molecular weight
474.903000
Exact mass
474.142086
XLogP
6.1724
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 7.80000000 nM
2 activity record(s) imported
InChIKey
BOWUIVFUALBKNR-QFIPXVFZSA-N
SMILES
CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OCC(F)(F)F)cc2Cl)cc1)C(=O)O
Aliases
BDBM50179836 (preferred) (S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy)propoxy)benzyl)-2-methylbutanoic acid (source_name) BDBM50179836 (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:BDBM50179836 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179836 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OCC(F)(F)F)cc2Cl)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047711/BDB047711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047711/BDB047711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047711/BDB047711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047711/BDB047711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047711/BDB047711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179836 IC50 10 nM Very high DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179836 EC50 7.8 nM Very high DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1