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2'-Hydroxy-4,4',5',6'-tetramethoxychalcone

E3L055186
Internal ID: BDB055186
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055186/BDB055186.sdf
Basic Properties
Compound ID
E3L055186
Internal ID
BDB055186
Molecular formula
C19H20O6
Molecular weight
344.363000
Exact mass
344.125988
XLogP
3.3227
TPSA
74.2200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
FRISOFZUHCOQEC-JXMROGBWSA-N
SMILES
COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(OC)c2OC)cc1
Aliases
BDBM50403019 (preferred) 2'-Hydroxy-4,4',5',6'-tetramethoxychalcone (source_name) BDBM50403019 (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:BDBM50403019 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403019 Open - 10.1021/np300386d PMID: 23186307
PubChem CID6253276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(OC)c2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055186/BDB055186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055186/BDB055186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055186/BDB055186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055186/BDB055186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055186/BDB055186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50403019 EC50 3100 nM Low DOI: 10.1021/np300386d
PMID: 23186307 		1