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(4-Methoxyphenyl)-(3-(naphthalen-2-yloxy)propyl)amine

E3L054335
Internal ID: BDB054335
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB054335/BDB054335.sdf
Basic Properties
Compound ID
E3L054335
Internal ID
BDB054335
Molecular formula
C20H21NO2
Molecular weight
307.393000
Exact mass
307.157229
XLogP
4.7294
TPSA
30.4900
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 33800.00000000 nM
1 activity record(s) imported
InChIKey
KMTMJRLLJVKOMG-UHFFFAOYSA-N
SMILES
COc1ccc(NCCCOc2ccc3ccccc3c2)cc1
Aliases
BDBM50372705 (preferred) (4-Methoxyphenyl)-(3-(naphthalen-2-yloxy)propyl)amine (source_name) BDBM50372705 (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:BDBM50372705 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372705 Open - 10.1016/j.bmc.2007.11.062 PMID: 18083521
PubChem CID9839556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NCCCOc2ccc3ccccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054335/BDB054335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054335/BDB054335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054335/BDB054335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054335/BDB054335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054335/BDB054335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372705 EC50 33800 nM Low DOI: 10.1016/j.bmc.2007.11.062
PMID: 18083521 		1