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BDBM50613367

E3L063166
Internal ID: BDB063166
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063166/BDB063166.sdf
Basic Properties
Compound ID
E3L063166
Internal ID
BDB063166
Molecular formula
C18H13FN2O2
Molecular weight
308.312000
Exact mass
308.096106
XLogP
2.9490
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 0.51100000 nM
1 activity record(s) imported
InChIKey
NQJRDSPPDLFGOL-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)cc1)c1cc2cccc3c2n(c1=O)CC3
Aliases
BDBM50613367 (preferred) N-(4-fluorophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-10-carboxamide (source_name) BDBM50613367 (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:BDBM50613367 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613367 Open - 10.7270/Q2B85DDQ PMID: 37312860
PubChem CID168757235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(F)cc1)c1cc2cccc3c2n(c1=O)CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063166/BDB063166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063166/BDB063166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063166/BDB063166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063166/BDB063166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063166/BDB063166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50613367 EC50 0.511 nM Very high DOI: 10.7270/Q2B85DDQ
PMID: 37312860 		1