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6-(1H-Indole-3-carbonyl)picolinonitrile

E3L060663
Internal ID: BDB060663
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB060663/BDB060663.sdf
Basic Properties
Compound ID
E3L060663
Internal ID
BDB060663
Molecular formula
C15H9N3O
Molecular weight
247.257000
Exact mass
247.074562
XLogP
2.6656
TPSA
69.5400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
ADMPCCRPLHYARS-UHFFFAOYSA-N
SMILES
N#Cc1cccc(C(=O)c2c[nH]c3ccccc23)n1
Aliases
BDBM50563366 (preferred) 6-(1H-Indole-3-carbonyl)picolinonitrile (source_name) BDBM50563366 (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:BDBM50563366 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50563366 Open - 10.1016/j.ejmech.2021.113231; 10.7270/Q2154N8M PMID: 33582577; 36274276
PubChem CID139560734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(C(=O)c2c[nH]c3ccccc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060663/BDB060663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060663/BDB060663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060663/BDB060663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060663/BDB060663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060663/BDB060663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50563366 EC50 2.5 nM Very high DOI: 10.7270/Q2154N8M
PMID: 36274276 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50563366 EC50 2 nM Very high DOI: 10.1016/j.ejmech.2021.113231
PMID: 33582577 		1