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Kynurenic Acid

E3L003607
Internal ID: BDB003607
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB003607/BDB003607.sdf
Basic Properties
Compound ID
E3L003607
Internal ID
BDB003607
Molecular formula
C10H7NO3
Molecular weight
189.170000
Exact mass
189.042593
XLogP
1.6386
TPSA
70.4200
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
EC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
HCZHHEIFKROPDY-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(O)c2ccccc2n1
Aliases
BDBM81975 (preferred) Kynurenic Acid (source_name) BDBM81975 (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:BDBM81975 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM81975 Open - 10.1021/jm400587g PMID: 23713606
PubChem CID3845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(O)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003607/BDB003607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003607/BDB003607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003607/BDB003607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003607/BDB003607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003607/BDB003607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM81975 EC50 300 nM Moderate DOI: 10.1021/jm400587g
PMID: 23713606 		1