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3-(Styrylsulfonyloxy)benzoic acid

E3L050719
Internal ID: BDB050719
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050719/BDB050719.sdf
Basic Properties
Compound ID
E3L050719
Internal ID
BDB050719
Molecular formula
C15H12O5S
Molecular weight
304.323000
Exact mass
304.040544
XLogP
2.7643
TPSA
80.6700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 13521.00000000 nM
1 activity record(s) imported
InChIKey
RDYDEINYBPPLDM-MDZDMXLPSA-N
SMILES
O=C(O)c1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1
Aliases
BDBM50276034 (preferred) 3-(Styrylsulfonyloxy)benzoic acid (source_name) BDBM50276034 (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:BDBM50276034 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50276034 Open - 10.1016/j.bmcl.2008.08.107 PMID: 18809325
PubChem CID6300697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(OS(=O)(=O)/C=C/c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050719/BDB050719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050719/BDB050719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050719/BDB050719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050719/BDB050719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050719/BDB050719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50276034 IC50 13521 nM Low DOI: 10.1016/j.bmcl.2008.08.107
PMID: 18809325 		1