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p-Tolyl 2-phenylethenesulfonate

E3L050709
Internal ID: BDB050709
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050709/BDB050709.sdf
Basic Properties
Compound ID
E3L050709
Internal ID
BDB050709
Molecular formula
C15H14O3S
Molecular weight
274.341000
Exact mass
274.066365
XLogP
3.3745
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 407.00000000 nM
1 activity record(s) imported
InChIKey
BBLOQPZUCNQYHG-VAWYXSNFSA-N
SMILES
Cc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
Aliases
BDBM50275989 (preferred) p-Tolyl 2-phenylethenesulfonate (source_name) BDBM50275989 (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:BDBM50275989 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275989 Open - 10.1016/j.bmcl.2008.08.107 PMID: 18809325
PubChem CID6161619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050709/BDB050709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050709/BDB050709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050709/BDB050709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050709/BDB050709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050709/BDB050709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50275989 IC50 407 nM Moderate DOI: 10.1016/j.bmcl.2008.08.107
PMID: 18809325 		1