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2-(3-Methoxyphenyl)-4-methylsulfanylquinazoline

E3L047841
Internal ID: BDB047841
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047841/BDB047841.sdf
Basic Properties
Compound ID
E3L047841
Internal ID
BDB047841
Molecular formula
C16H14N2OS
Molecular weight
282.368000
Exact mass
282.082684
XLogP
4.0273
TPSA
35.0100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
EC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
SAUVUKJMFHBLNQ-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nc(SC)c3ccccc3n2)c1
Aliases
BDBM50185305 (preferred) 2-(3-Methoxyphenyl)-4-methylsulfanylquinazoline (source_name) BDBM50185305 (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:BDBM50185305 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185305 Open - 10.1021/acs.jmedchem.5b01891 PMID: 27145071
PubChem CID127049804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc(SC)c3ccccc3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047841/BDB047841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047841/BDB047841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047841/BDB047841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047841/BDB047841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047841/BDB047841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50185305 EC50 2300 nM Low DOI: 10.1021/acs.jmedchem.5b01891
PMID: 27145071 		1