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2-(2-Phenylethyl)chromone

E3L058345
Internal ID: BDB058345
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058345/BDB058345.sdf
Basic Properties
Compound ID
E3L058345
Internal ID
BDB058345
Molecular formula
C17H14O2
Molecular weight
250.297000
Exact mass
250.099380
XLogP
3.5782
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 54000.00000000 nM
1 activity record(s) imported
InChIKey
VNZNWFQJBFLELF-UHFFFAOYSA-N
SMILES
O=c1cc(CCc2ccccc2)oc2ccccc12
Aliases
BDBM50508711 (preferred) 2-(2-Phenylethyl)chromone (source_name) BDBM50508711 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50508711 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508711 Open - 10.1021/acs.jnatprod.8b00635 PMID: 30672698
PubChem CID441964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(CCc2ccccc2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058345/BDB058345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058345/BDB058345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058345/BDB058345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058345/BDB058345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058345/BDB058345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508711 Ki 54000 nM Low DOI: 10.1021/acs.jnatprod.8b00635
PMID: 30672698 		1