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10-Cl-BBQ

E3L058235
Internal ID: BDB058235
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB058235/BDB058235.sdf
Basic Properties
Compound ID
E3L058235
Internal ID
BDB058235
Molecular formula
C18H9ClN2O
Molecular weight
304.736000
Exact mass
304.040341
XLogP
4.2453
TPSA
34.3700
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
22 / 5
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
ZJESJVGSDQOZAT-UHFFFAOYSA-N
SMILES
O=c1c2cccc3cccc(c32)c2nc3ccc(Cl)cc3n12
Aliases
BDBM50506040 (preferred) 10-Cl-BBQ (source_name) BDBM50506040 (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:BDBM50506040 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506040 Open - 10.1016/j.ejmech.2019.111842 PMID: 31727470
PubChem CID1778614 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cccc3cccc(c32)c2nc3ccc(Cl)cc3n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058235/BDB058235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058235/BDB058235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058235/BDB058235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058235/BDB058235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058235/BDB058235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50506040 IC50 2.6 nM Very high DOI: 10.1016/j.ejmech.2019.111842
PMID: 31727470 		1