< Back to small molecule database

BDBM50297886

E3L051374
Internal ID: BDB051374
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051374/BDB051374.sdf
Basic Properties
Compound ID
E3L051374
Internal ID
BDB051374
Molecular formula
C22H25F3O4S
Molecular weight
442.499000
Exact mass
442.142565
XLogP
6.2888
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 25.00000000 nM
2 activity record(s) imported
InChIKey
JZYMMZPAPFPFPX-UHFFFAOYSA-N
SMILES
CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
Aliases
BDBM50297886 (preferred) 2-(4-(3-(3-(Trifluoromethyl)phenoxy)propoxy)phenylthio)hexanoic acid (source_name) BDBM50297886 (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:BDBM50297886 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50297886 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297886 Open - 10.1016/j.bmcl.2009.05.057 PMID: 19556125
PubChem CID45268597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051374/BDB051374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051374/BDB051374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051374/BDB051374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051374/BDB051374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051374/BDB051374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50297886 EC50 25 nM High DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50297886 EC50 4600 nM Low DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1