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BDBM50272861

E3L050596
Internal ID: BDB050596
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050596/BDB050596.sdf
Basic Properties
Compound ID
E3L050596
Internal ID
BDB050596
Molecular formula
C19H15FO3S
Molecular weight
342.391000
Exact mass
342.072594
XLogP
3.9754
TPSA
60.3600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZJANWFSEWMXADV-MDWZMJQESA-N
SMILES
C[S+]([O-])c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
Aliases
BDBM50272861 (preferred) (E)-2-(5-Fluoro-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)ethanoic acid (source_name) BDBM50272861 (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:BDBM50272861 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272861 Open - 10.1021/jm700969c PMID: 18665581
PubChem CID11588179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[S+]([O-])c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050596/BDB050596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050596/BDB050596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050596/BDB050596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050596/BDB050596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050596/BDB050596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50272861 EC50 >10000 nM Low DOI: 10.1021/jm700969c
PMID: 18665581 		1