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BDBM50171996

E3L047363
Internal ID: BDB047363
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047363/BDB047363.sdf
Basic Properties
Compound ID
E3L047363
Internal ID
BDB047363
Molecular formula
C24H27F3O5S
Molecular weight
484.536000
Exact mass
484.153130
XLogP
6.2672
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 8.00000000 nM
4 activity record(s) imported
InChIKey
JYEWQWZFTYOTGP-UHFFFAOYSA-N
SMILES
CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
Aliases
BDBM50171996 (preferred) 2-Ethyl-5-[3-(2-propyl-4-trifluoromethylsulfanyl-phenoxy)-propoxy]-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50171996 (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:BDBM50171996 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171996 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171996 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID10368050 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047363/BDB047363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047363/BDB047363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047363/BDB047363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047363/BDB047363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047363/BDB047363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171996 EC50 8 nM Very high DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171996 EC50 100 nM High DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171996 IC50 3110 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171996 EC50 >3000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1