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BDBM7392

E3L000083
Internal ID: BDB000083
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB000083/BDB000083.sdf
Basic Properties
Compound ID
E3L000083
Internal ID
BDB000083
Molecular formula
C16H10N2O2
Molecular weight
262.268000
Exact mass
262.074228
XLogP
2.6582
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
CRDNMYFJWFXOCH-YPKPFQOOSA-N
SMILES
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
Aliases
BDBM7392 (preferred) BDBM7392 (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:BDBM7392 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7392 Open - 10.7270/Q2154N8M PMID: 36274276
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000083/BDB000083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000083/BDB000083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000083/BDB000083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000083/BDB000083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000083/BDB000083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM7392 EC50 0.2 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1