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N-benzyl-[2-(naphthalen-2-yloxy)-ethyl]amine

E3L054333
Internal ID: BDB054333
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054333/BDB054333.sdf
Basic Properties
Compound ID
E3L054333
Internal ID
BDB054333
Molecular formula
C19H19NO
Molecular weight
277.367000
Exact mass
277.146664
XLogP
4.0084
TPSA
21.2600
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
OYPNZTFRKCYROZ-UHFFFAOYSA-N
SMILES
c1ccc(CNCCOc2ccc3ccccc3c2)cc1
Aliases
BDBM50372703 (preferred) N-benzyl-[2-(naphthalen-2-yloxy)-ethyl]amine (source_name) BDBM50372703 (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:BDBM50372703 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372703 Open - 10.1016/j.bmc.2007.11.062 PMID: 18083521
PubChem CID10356158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CNCCOc2ccc3ccccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054333/BDB054333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054333/BDB054333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054333/BDB054333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054333/BDB054333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054333/BDB054333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372703 EC50 400 nM Moderate DOI: 10.1016/j.bmc.2007.11.062
PMID: 18083521 		1