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BDBM50466691

E3L057316
Internal ID: BDB057316
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057316/BDB057316.sdf
Basic Properties
Compound ID
E3L057316
Internal ID
BDB057316
Molecular formula
C18H15NO4S
Molecular weight
341.388000
Exact mass
341.072179
XLogP
2.8424
TPSA
72.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 11700.00000000 nM
1 activity record(s) imported
InChIKey
CBSOPWMHWCBQLT-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(OCC(=O)c3ccccc3)cc2)S1
Aliases
BDBM50466691 (preferred) 5-[4-(2-Oxo-2-phenylethoxy)benzyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50466691 (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:BDBM50466691 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466691 Open - 10.1016/j.bmc.2018.10.033 PMID: 30429097
PubChem CID25206537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(OCC(=O)c3ccccc3)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057316/BDB057316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057316/BDB057316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057316/BDB057316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057316/BDB057316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057316/BDB057316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50466691 IC50 11700 nM Low DOI: 10.1016/j.bmc.2018.10.033
PMID: 30429097 		1