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2-Desmethylsulindac Sulfide

E3L050597
Internal ID: BDB050597
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050597/BDB050597.sdf
Basic Properties
Compound ID
E3L050597
Internal ID
BDB050597
Molecular formula
C19H15FO2S
Molecular weight
326.392000
Exact mass
326.077679
XLogP
4.9599
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
NEQPIGQSLNSVDO-MDWZMJQESA-N
SMILES
CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
Aliases
BDBM50272862 (preferred) 2-Desmethylsulindac Sulfide (source_name) BDBM50272862 (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:BDBM50272862 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272862 Open - 10.1021/jm700969c PMID: 18665581
PubChem CID11688434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(/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/BDB050597/BDB050597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050597/BDB050597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050597/BDB050597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050597/BDB050597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050597/BDB050597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50272862 EC50 700 nM Moderate DOI: 10.1021/jm700969c
PMID: 18665581 		1