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BDBM50273029

E3L050619
Internal ID: BDB050619
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050619/BDB050619.sdf
Basic Properties
Compound ID
E3L050619
Internal ID
BDB050619
Molecular formula
C20H13FN2O2
Molecular weight
332.334000
Exact mass
332.096106
XLogP
4.1812
TPSA
63.0800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KKLVWUGQXKYUGT-NTUHNPAUSA-N
SMILES
O=C(O)CC1=C/C(=C\c2ccc3nccnc3c2)c2ccc(F)cc21
Aliases
BDBM50273029 (preferred) (E)-2-(5-Fluoro-1-(quinoxalin-6-ylmethylene)-1H-inden-3-yl)-ethanoic acid (source_name) BDBM50273029 (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:BDBM50273029 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273029 Open - 10.1021/jm700969c PMID: 18665581
PubChem CID25034409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC1=C/C(=C\c2ccc3nccnc3c2)c2ccc(F)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050619/BDB050619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050619/BDB050619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050619/BDB050619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050619/BDB050619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050619/BDB050619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50273029 EC50 >10000 nM Low DOI: 10.1021/jm700969c
PMID: 18665581 		1