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4-[4-(4-Methyl-2-quinolinyl)phenyl]morpholine

E3L002950
Internal ID: BDB002950
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB002950/BDB002950.sdf
Basic Properties
Compound ID
E3L002950
Internal ID
BDB002950
Molecular formula
C20H20N2O
Molecular weight
304.393000
Exact mass
304.157563
XLogP
4.0468
TPSA
25.3600
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 4700.00000000 nM
1 activity record(s) imported
InChIKey
XGSZPPXEIDZEMS-UHFFFAOYSA-N
SMILES
Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12
Aliases
BDBM51057 (preferred) 4-[4-(4-Methyl-2-quinolinyl)phenyl]morpholine (source_name) BDBM51057 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM51057 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51057 Open - 10.1016/j.bmcl.2023.129383 PMID: 37348572
PubChem CID4883936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002950/BDB002950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002950/BDB002950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002950/BDB002950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002950/BDB002950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002950/BDB002950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM51057 EC50 4700 nM Low DOI: 10.1016/j.bmcl.2023.129383
PMID: 37348572 		1