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BDBM50310357

E3L051872
Internal ID: BDB051872
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB051872/BDB051872.sdf
Basic Properties
Compound ID
E3L051872
Internal ID
BDB051872
Molecular formula
C16H10N2O2
Molecular weight
262.268000
Exact mass
262.074228
XLogP
2.8148
TPSA
58.2000
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
COHYTHOBJLSHDF-UHFFFAOYSA-N
SMILES
O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
Aliases
BDBM50310357 (preferred) BDBM50310357 (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:BDBM50310357 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310357 Open - 10.1016/j.bmc.2009.12.036; 10.7270/Q2154N8M PMID: 20060304; 36274276
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051872/BDB051872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051872/BDB051872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051872/BDB051872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051872/BDB051872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051872/BDB051872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310357 EC50 5 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310357 EC50 1700 nM Low DOI: 10.1016/j.bmc.2009.12.036
PMID: 20060304 		1