< Back to small molecule database

BDBM50272901

E3L050598
Internal ID: BDB050598
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050598/BDB050598.sdf
Basic Properties
Compound ID
E3L050598
Internal ID
BDB050598
Molecular formula
C19H15FO4S
Molecular weight
358.390000
Exact mass
358.067508
XLogP
3.6415
TPSA
71.4400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UQDVBDDGYONDNT-MDWZMJQESA-N
SMILES
CS(=O)(=O)c1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
Aliases
BDBM50272901 (preferred) (E)-2-(5-Fluoro-1-(4-(methylsulfonyl)benzylidene)-1H-inden-3-yl)ethanoic acid (source_name) BDBM50272901 (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:BDBM50272901 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272901 Open - 10.1021/jm700969c PMID: 18665581
PubChem CID11710179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=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/BDB050598/BDB050598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050598/BDB050598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050598/BDB050598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050598/BDB050598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050598/BDB050598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50272901 EC50 >10000 nM Low DOI: 10.1021/jm700969c
PMID: 18665581 		1