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BDBM50487769

E3L057674
Internal ID: BDB057674
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057674/BDB057674.sdf
Basic Properties
Compound ID
E3L057674
Internal ID
BDB057674
Molecular formula
C14H12N2O6S
Molecular weight
336.325000
Exact mass
336.041607
XLogP
2.1942
TPSA
106.8200
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
ZGBCAURKAZIOGO-XFFZJAGNSA-N
SMILES
CCOC(=O)CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O
Aliases
BDBM50487769 (preferred) ethyl 2-[(5Z)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (source_name) BDBM50487769 (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:BDBM50487769 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487769 Open - 10.1007/s00044-010-9428-9
PubChem CID49910818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057674/BDB057674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057674/BDB057674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057674/BDB057674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057674/BDB057674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057674/BDB057674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50487769 EC50 11000 nM Low DOI: 10.1007/s00044-010-9428-9 1