< Back to small molecule database

3-(2-Methoxyphenyl)benzo[f]chromen-1-one

E3L051877
Internal ID: BDB051877
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB051877/BDB051877.sdf
Basic Properties
Compound ID
E3L051877
Internal ID
BDB051877
Molecular formula
C20H14O3
Molecular weight
302.329000
Exact mass
302.094294
XLogP
4.6218
TPSA
39.4400
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 270.00000000 nM
2 activity record(s) imported
InChIKey
PCTZJHHURYBJOH-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1
Aliases
BDBM50310362 (preferred) 3-(2-Methoxyphenyl)benzo[f]chromen-1-one (source_name) BDBM50310362 (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:BDBM50310362 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310362 Open - 10.1016/j.bmc.2009.12.036; 10.1021/jm101356p PMID: 20060304; 21344906
PubChem CID688681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051877/BDB051877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051877/BDB051877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051877/BDB051877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051877/BDB051877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051877/BDB051877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310362 EC50 270 nM Moderate DOI: 10.1016/j.bmc.2009.12.036
PMID: 20060304 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50310362 EC50 270 nM Moderate DOI: 10.1021/jm101356p
PMID: 21344906 		1