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BDBM50614188

E3L063176
Internal ID: BDB063176
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063176/BDB063176.sdf
Basic Properties
Compound ID
E3L063176
Internal ID
BDB063176
Molecular formula
C27H24O4
Molecular weight
412.485000
Exact mass
412.167459
XLogP
6.3840
TPSA
48.6700
HBA / HBD
4 / 0
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
LORCUIOLOBKURE-UHFFFAOYSA-N
SMILES
CC(C)=CCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1
Aliases
BDBM50614188 (preferred) 7-(3-Methylbut-2-enoxy)-2-phenyl-5-phenylmethoxychromen-4-one (source_name) BDBM50614188 (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:BDBM50614188 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614188 Open - 10.7270/Q2930ZFV PMID: 37077388
PubChem CID169002905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063176/BDB063176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063176/BDB063176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063176/BDB063176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063176/BDB063176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063176/BDB063176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614188 EC50 19600 nM Low DOI: 10.7270/Q2930ZFV
PMID: 37077388 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50614188 Ki 550 nM Moderate DOI: 10.7270/Q2930ZFV
PMID: 37077388 		1