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beta-naphthoflavone

E3L066543
Internal ID: LIG001113
E3-ligand related Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/LIG001113/LIG001113.sdf
Basic Properties
Compound ID
E3L066543
Internal ID
LIG001113
Molecular formula
C19H12O2
Molecular weight
272.303000
Exact mass
272.083730
XLogP
4.6132
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 8.40000000 nM
4 activity record(s) imported
InChIKey
OUGIDAPQYNCXRA-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
Aliases
beta-naphthoflavone (preferred) BDBM50028963 (source_id) e3_ligand:42 (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:BDBM50028963 medium
; target=Aryl hydrocarbon receptor
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 direct_binder e3_ligand Yes Yes medium e3_ligand:42 high
AhR
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 42 Open -
BindingDB BDBM50028963 Open - 10.1016/j.bmc.2009.12.036; 10.1021/jm101356p; 10.1016/j.ejmech.2019.111842; 10.7270/Q21Z48DS PMID: 20060304; 21344906; 31727470; 35033884
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50028963 BDBM50028963 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001113/LIG001113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001113/LIG001113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001113/LIG001113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001113/LIG001113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001113/LIG001113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50028963 EC50 1400 nM Low DOI: 10.1021/jm101356p
PMID: 21344906 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50028963 EC50 8.4 nM Very high DOI: 10.1016/j.ejmech.2019.111842
PMID: 31727470 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50028963 EC50 1400 nM Low DOI: 10.7270/Q21Z48DS
PMID: 35033884 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50028963 EC50 1400 nM Low DOI: 10.1016/j.bmc.2009.12.036
PMID: 20060304 		1