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Dihydroformononetin

E3L045766
Internal ID: BDB045766
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045766/BDB045766.sdf
Basic Properties
Compound ID
E3L045766
Internal ID
BDB045766
Molecular formula
C16H14O4
Molecular weight
270.284000
Exact mass
270.089209
XLogP
2.7597
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 124000.00000000 nM
1 activity record(s) imported
InChIKey
INYISIYHXQDCPK-UHFFFAOYSA-N
SMILES
COc1ccc(C2COc3cc(O)ccc3C2=O)cc1
Aliases
BDBM50102651 (preferred) Dihydroformononetin (source_name) BDBM50102651 (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:BDBM50102651 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102651 Open - 10.1016/j.bmc.2014.08.037 PMID: 25262940
PubChem CID14730796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2COc3cc(O)ccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045766/BDB045766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045766/BDB045766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045766/BDB045766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045766/BDB045766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045766/BDB045766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50102651 IC50 124000 nM Low DOI: 10.1016/j.bmc.2014.08.037
PMID: 25262940 		1