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BDBM190469

E3L007913
Internal ID: BDB007913
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007913/BDB007913.sdf
Basic Properties
Compound ID
E3L007913
Internal ID
BDB007913
Molecular formula
C27H27FO4S
Molecular weight
466.574000
Exact mass
466.161409
XLogP
5.6442
TPSA
63.6000
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 1700.00000000 nM
2 activity record(s) imported
InChIKey
FCECJJJVQWSTBX-UHFFFAOYSA-N
SMILES
CC(C(=O)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1)c1ccccc1
Aliases
BDBM190469 (preferred) 2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-(2-phenylpropanoyloxymethyl)phenyl]propanoic acid (source_name) BDBM190469 (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:BDBM190469 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190469 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190469 Open - 10.7270/Q22N5120
PubChem CID25094959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007913/BDB007913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007913/BDB007913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007913/BDB007913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007913/BDB007913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007913/BDB007913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190469 EC50 18000 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190469 EC50 1700 nM Low DOI: 10.7270/Q22N5120 1