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3-(2'',6''-Dimethylphenyl)-1H-naphtho[2,1-b]pyran-1-one

E3L051874
Internal ID: BDB051874
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB051874/BDB051874.sdf
Basic Properties
Compound ID
E3L051874
Internal ID
BDB051874
Molecular formula
C21H16O2
Molecular weight
300.357000
Exact mass
300.115030
XLogP
5.2300
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZPCAYLZYHOXXJR-UHFFFAOYSA-N
SMILES
Cc1cccc(C)c1-c1cc(=O)c2c(ccc3ccccc32)o1
Aliases
BDBM50310359 (preferred) 3-(2'',6''-Dimethylphenyl)-1H-naphtho[2,1-b]pyran-1-one (source_name) BDBM50310359 (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:BDBM50310359 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310359 Open - 10.1016/j.bmc.2009.12.036; 10.1021/jm101356p PMID: 20060304; 21344906
PubChem CID46232106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1-c1cc(=O)c2c(ccc3ccccc32)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051874/BDB051874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051874/BDB051874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051874/BDB051874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051874/BDB051874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051874/BDB051874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310359 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2009.12.036
PMID: 20060304 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310359 EC50 >10000 nM Low DOI: 10.1021/jm101356p
PMID: 21344906 		1