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BDBM50613368

E3L063167
Internal ID: BDB063167
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB063167/BDB063167.sdf
Basic Properties
Compound ID
E3L063167
Internal ID
BDB063167
Molecular formula
C16H12FN3O2
Molecular weight
297.289000
Exact mass
297.091355
XLogP
2.3249
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 0.38900000 nM
1 activity record(s) imported
InChIKey
USMHHRBHRVVHFH-UHFFFAOYSA-N
SMILES
Cn1c(=O)c(C(=O)Nc2ccc(F)cn2)cc2ccccc21
Aliases
BDBM50613368 (preferred) N-(5-fluoro-2-pyridinyl)-1-methyl-2-oxoquinoline-3-carboxamide (source_name) BDBM50613368 (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:BDBM50613368 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613368 Open - 10.7270/Q2B85DDQ PMID: 37312860
PubChem CID168757206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c(C(=O)Nc2ccc(F)cn2)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063167/BDB063167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063167/BDB063167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063167/BDB063167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063167/BDB063167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063167/BDB063167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50613368 EC50 0.389 nM Very high DOI: 10.7270/Q2B85DDQ
PMID: 37312860 		1