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BDBM50102652

E3L045767
Internal ID: BDB045767
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045767/BDB045767.sdf
Basic Properties
Compound ID
E3L045767
Internal ID
BDB045767
Molecular formula
C16H16O4
Molecular weight
272.300000
Exact mass
272.104859
XLogP
3.0928
TPSA
66.7600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
CCOJFDRSZSSKOG-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1
Aliases
BDBM50102652 (preferred) 1-Propanone, 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)- (source_name) BDBM50102652 (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:BDBM50102652 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102652 Open - 10.1016/j.bmc.2014.08.037 PMID: 25262940
PubChem CID3584988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045767/BDB045767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045767/BDB045767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045767/BDB045767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045767/BDB045767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045767/BDB045767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50102652 IC50 26000 nM Low DOI: 10.1016/j.bmc.2014.08.037
PMID: 25262940 		1