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BDBM50217859

E3L048817
Internal ID: BDB048817
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048817/BDB048817.sdf
Basic Properties
Compound ID
E3L048817
Internal ID
BDB048817
Molecular formula
C22H24N2O3
Molecular weight
364.445000
Exact mass
364.178693
XLogP
3.9769
TPSA
41.7800
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
VMNAVSTWRINRKP-UHFFFAOYSA-N
SMILES
C[N+](=O)[c-]1cc(-c2ccccc2)c2ccc(OCCN3CCOCC3)cc21
Aliases
BDBM50217859 (preferred) N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide (source_name) BDBM50217859 (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:BDBM50217859 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50217859 Open - 10.1016/j.bmcl.2007.06.073 PMID: 17624777
PubChem CID140093711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+](=O)[c-]1cc(-c2ccccc2)c2ccc(OCCN3CCOCC3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048817/BDB048817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048817/BDB048817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048817/BDB048817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048817/BDB048817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048817/BDB048817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50217859 EC50 150 nM Moderate DOI: 10.1016/j.bmcl.2007.06.073
PMID: 17624777 		1