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3-(Pyridin-2-yl)-1H-naphtho[2,1-b]pyran-1-one

E3L051878
Internal ID: BDB051878
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB051878/BDB051878.sdf
Basic Properties
Compound ID
E3L051878
Internal ID
BDB051878
Molecular formula
C18H11NO2
Molecular weight
273.291000
Exact mass
273.078979
XLogP
4.0082
TPSA
43.1000
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 450.00000000 nM
2 activity record(s) imported
InChIKey
ZTEHSCMHCBKLIH-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccccn2)oc2ccc3ccccc3c12
Aliases
BDBM50310363 (preferred) 3-(Pyridin-2-yl)-1H-naphtho[2,1-b]pyran-1-one (source_name) BDBM50310363 (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:BDBM50310363 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310363 Open - 10.1016/j.bmc.2009.12.036; 10.1021/jm101356p PMID: 20060304; 21344906
PubChem CID46232175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccccn2)oc2ccc3ccccc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051878/BDB051878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051878/BDB051878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051878/BDB051878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051878/BDB051878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051878/BDB051878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310363 EC50 450 nM Moderate DOI: 10.1016/j.bmc.2009.12.036
PMID: 20060304 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310363 EC50 450 nM Moderate DOI: 10.1021/jm101356p
PMID: 21344906 		1