< Back to small molecule database

BDBM50189965

E3L047928
Internal ID: BDB047928
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047928/BDB047928.sdf
Basic Properties
Compound ID
E3L047928
Internal ID
BDB047928
Molecular formula
C22H25F3O5
Molecular weight
426.431000
Exact mass
426.165409
XLogP
5.0576
TPSA
53.9900
HBA / HBD
5 / 0
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 1185.00000000 nM
2 activity record(s) imported
InChIKey
QWHZESJTJBNHNG-UHFFFAOYSA-N
SMILES
CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)cc1
Aliases
BDBM50189965 (preferred) Methyl 2-(4-(3-(2-propyl-4-(trifluoromethyl)phenoxy)propoxy)phenoxy)acetate (source_name) BDBM50189965 (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:BDBM50189965 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189965 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189965 Open - 10.1016/j.bmcl.2006.06.028 PMID: 16797985
PubChem CID44415715 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(F)(F)F)ccc1OCCCOc1ccc(OCC(=O)OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047928/BDB047928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047928/BDB047928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047928/BDB047928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047928/BDB047928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047928/BDB047928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189965 EC50 1401 nM Low DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189965 EC50 1185 nM Low DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1