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Kynurenine

E3L058236
Internal ID: BDB058236
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB058236/BDB058236.sdf
Basic Properties
Compound ID
E3L058236
Internal ID
BDB058236
Molecular formula
C10H12N2O3
Molecular weight
208.217000
Exact mass
208.084792
XLogP
0.2535
TPSA
106.4100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
15 / 1
Activity summary
Ki unknown 21600.00000000 nM
1 activity record(s) imported
InChIKey
YGPSJZOEDVAXAB-QMMMGPOBSA-N
SMILES
Nc1ccccc1C(=O)C[C@H](N)C(=O)O
Aliases
BDBM50506041 (preferred) Kynurenine (source_name) BDBM50506041 (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:BDBM50506041 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506041 Open - 10.1016/j.ejmech.2019.111842 PMID: 31727470
PubChem CID161166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1C(=O)C[C@H](N)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058236/BDB058236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058236/BDB058236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058236/BDB058236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058236/BDB058236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058236/BDB058236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50506041 Ki 21600 nM Low DOI: 10.1016/j.ejmech.2019.111842
PMID: 31727470 		1