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BDBM50171990

E3L047357
Internal ID: BDB047357
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047357/BDB047357.sdf
Basic Properties
Compound ID
E3L047357
Internal ID
BDB047357
Molecular formula
C22H23F3O6
Molecular weight
440.414000
Exact mass
440.144673
XLogP
4.6439
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 3000.00000000 nM
2 activity record(s) imported
InChIKey
FCBSMBVOWOVEBM-NRFANRHFSA-N
SMILES
CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
Aliases
BDBM50171990 (preferred) (S)-2-Ethyl-5-{3-[4-(2,2,2-trifluoro-ethoxy)-phenoxy]-propoxy}-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50171990 (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:BDBM50171990 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171990 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171990 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID11339649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047357/BDB047357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047357/BDB047357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047357/BDB047357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047357/BDB047357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047357/BDB047357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171990 EC50 >3000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171990 IC50 >50000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1