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4-Methoxy-2-(3-methoxyphenyl)quinazoline

E3L047843
Internal ID: BDB047843
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047843/BDB047843.sdf
Basic Properties
Compound ID
E3L047843
Internal ID
BDB047843
Molecular formula
C16H14N2O2
Molecular weight
266.300000
Exact mass
266.105528
XLogP
3.3140
TPSA
44.2400
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 7300.00000000 nM
1 activity record(s) imported
InChIKey
JVKZOMRKPPPPJU-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nc(OC)c3ccccc3n2)c1
Aliases
BDBM50185307 (preferred) 4-Methoxy-2-(3-methoxyphenyl)quinazoline (source_name) BDBM50185307 (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:BDBM50185307 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185307 Open - 10.1021/acs.jmedchem.5b01891 PMID: 27145071
PubChem CID46925833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc(OC)c3ccccc3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047843/BDB047843.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047843/BDB047843.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047843/BDB047843.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047843/BDB047843.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047843/BDB047843.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50185307 EC50 7300 nM Low DOI: 10.1021/acs.jmedchem.5b01891
PMID: 27145071 		1