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2-(3-methoxyphenyl)-1H-quinazoline-4-thione

E3L047842
Internal ID: BDB047842
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB047842/BDB047842.sdf
Basic Properties
Compound ID
E3L047842
Internal ID
BDB047842
Molecular formula
C15H12N2OS
Molecular weight
268.341000
Exact mass
268.067034
XLogP
3.9680
TPSA
37.9100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 630.00000000 nM
1 activity record(s) imported
InChIKey
SGSOUQOVKICATR-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
Aliases
BDBM50185306 (preferred) 2-(3-methoxyphenyl)-1H-quinazoline-4-thione (source_name) BDBM50185306 (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:BDBM50185306 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50185306 Open - 10.1021/acs.jmedchem.5b01891 PMID: 27145071
PubChem CID127049803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047842/BDB047842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047842/BDB047842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047842/BDB047842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047842/BDB047842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047842/BDB047842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50185306 EC50 630 nM Moderate DOI: 10.1021/acs.jmedchem.5b01891
PMID: 27145071 		1