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5,7-Bis(3-methylbut-2-enoxy)-2-phenylchromen-4-one

E3L063177
Internal ID: BDB063177
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063177/BDB063177.sdf
Basic Properties
Compound ID
E3L063177
Internal ID
BDB063177
Molecular formula
C25H26O4
Molecular weight
390.479000
Exact mass
390.183109
XLogP
6.1500
TPSA
48.6700
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
KQSSTJGSSRCFGH-UHFFFAOYSA-N
SMILES
CC(C)=CCOc1cc(OCC=C(C)C)c2c(=O)cc(-c3ccccc3)oc2c1
Aliases
BDBM50614189 (preferred) 5,7-Bis(3-methylbut-2-enoxy)-2-phenylchromen-4-one (source_name) BDBM50614189 (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:BDBM50614189 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614189 Open - 10.7270/Q2930ZFV PMID: 37077388
PubChem CID169002906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CCOc1cc(OCC=C(C)C)c2c(=O)cc(-c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063177/BDB063177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063177/BDB063177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063177/BDB063177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063177/BDB063177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063177/BDB063177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614189 Ki 370 nM Moderate DOI: 10.7270/Q2930ZFV
PMID: 37077388 		1