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7-Hydroxy-3',5'-dimethoxyisoflavone

E3L051443
Internal ID: BDB051443
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051443/BDB051443.sdf
Basic Properties
Compound ID
E3L051443
Internal ID
BDB051443
Molecular formula
C17H14O5
Molecular weight
298.294000
Exact mass
298.084124
XLogP
3.1828
TPSA
68.9000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 18860.00000000 nM
4 activity record(s) imported
InChIKey
WSSNVJXVWRIBQI-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1
Aliases
BDBM50299413 (preferred) 7-Hydroxy-3',5'-dimethoxyisoflavone (source_name) BDBM50299413 (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:BDBM50299413 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299413 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299413 Open - 10.1021/jm900964r; 10.1016/j.bmc.2012.11.040 PMID: 19807106; 23265844
PubChem CID11208735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051443/BDB051443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051443/BDB051443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051443/BDB051443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051443/BDB051443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051443/BDB051443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299413 EC50 24550 nM Low DOI: 10.1021/jm900964r
PMID: 19807106 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299413 EC50 24550 nM Low DOI: 10.1016/j.bmc.2012.11.040
PMID: 23265844 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299413 EC50 18860 nM Low DOI: 10.1021/jm900964r
PMID: 19807106 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299413 EC50 18860 nM Low DOI: 10.1016/j.bmc.2012.11.040
PMID: 23265844 		1