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BDBM50171986

E3L047353
Internal ID: BDB047353
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047353/BDB047353.sdf
Basic Properties
Compound ID
E3L047353
Internal ID
BDB047353
Molecular formula
C20H18ClF3O6
Molecular weight
446.805000
Exact mass
446.074401
XLogP
4.5171
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
EC50 > 3000.00000000 nM
2 activity record(s) imported
InChIKey
QBESIOYKBFOJER-UHFFFAOYSA-N
SMILES
O=C(O)C1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
Aliases
BDBM50171986 (preferred) 5-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50171986 (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:BDBM50171986 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171986 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171986 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID11476382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047353/BDB047353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047353/BDB047353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047353/BDB047353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047353/BDB047353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047353/BDB047353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171986 EC50 >3000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171986 IC50 >15000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1