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BDBM50546080

E3L060098
Internal ID: BDB060098
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060098/BDB060098.sdf
Basic Properties
Compound ID
E3L060098
Internal ID
BDB060098
Molecular formula
C24H18O4
Molecular weight
370.404000
Exact mass
370.120509
XLogP
5.1891
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 960.00000000 nM
2 activity record(s) imported
InChIKey
ZOHOTHWMIQFAAD-UHFFFAOYSA-N
SMILES
C=CC(c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
Aliases
BDBM50546080 (preferred) 5,7-Dihydroxy-2-phenyl-8-(1-phenylprop-2-enyl)chromen-4-one (source_name) BDBM50546080 (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:BDBM50546080 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50546080 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546080 Open - 10.1016/j.bmc.2019.05.028 PMID: 31128991
PubChem CID15707298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060098/BDB060098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060098/BDB060098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060098/BDB060098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060098/BDB060098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060098/BDB060098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50546080 Ki 960 nM Moderate DOI: 10.1016/j.bmc.2019.05.028
PMID: 31128991 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546080 Ki 1410 nM Low DOI: 10.1016/j.bmc.2019.05.028
PMID: 31128991 		1