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BDBM50137109

E3L046496
Internal ID: BDB046496
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046496/BDB046496.sdf
Basic Properties
Compound ID
E3L046496
Internal ID
BDB046496
Molecular formula
C18H9N2O4
Molecular weight
317.280000
Exact mass
317.056232
XLogP
1.6258
TPSA
88.6400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
CJOYYYJYXLLOIN-UHFFFAOYSA-N
SMILES
O=C1[N]C(=O)C(=[C]c2ccc(O[C]c3ccccc3)cc2)C(=O)[N]1
Aliases
BDBM50137109 (preferred) BDBM50137109 (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:BDBM50137109 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137109 Open - 10.1016/j.ejmech.2015.11.030 PMID: 26708109
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[N]C(=O)C(=[C]c2ccc(O[C]c3ccccc3)cc2)C(=O)[N]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046496/BDB046496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046496/BDB046496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046496/BDB046496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046496/BDB046496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046496/BDB046496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50137109 IC50 100 nM High DOI: 10.1016/j.ejmech.2015.11.030
PMID: 26708109 		1