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BDBM190471

E3L007915
Internal ID: BDB007915
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB007915/BDB007915.sdf
Basic Properties
Compound ID
E3L007915
Internal ID
BDB007915
Molecular formula
C31H35FO4S
Molecular weight
522.682000
Exact mass
522.224009
XLogP
6.8427
TPSA
63.6000
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 930.00000000 nM
2 activity record(s) imported
InChIKey
WDXBTYIGXOLGIZ-UHFFFAOYSA-N
SMILES
CC(C)Cc1ccc(C(C)C(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1
Aliases
BDBM190471 (preferred) 2-[2-(4-Fluoro-phenyl)-ethylsulfanyl]-3-{4-[2-(4-isobutyl-phenyl)-propionyloxymethyl]-phenyl}-propionic acid (source_name) BDBM190471 (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:BDBM190471 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM190471 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM190471 Open - 10.7270/Q22N5120
PubChem CID25094960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1ccc(C(C)C(=O)OCc2ccc(CC(SCCc3ccc(F)cc3)C(=O)O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007915/BDB007915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007915/BDB007915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007915/BDB007915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007915/BDB007915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007915/BDB007915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM190471 EC50 1500 nM Low DOI: 10.7270/Q22N5120 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM190471 EC50 930 nM Moderate DOI: 10.7270/Q22N5120 1