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BDBM50546079

E3L060097
Internal ID: BDB060097
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060097/BDB060097.sdf
Basic Properties
Compound ID
E3L060097
Internal ID
BDB060097
Molecular formula
C25H20O6
Molecular weight
416.429000
Exact mass
416.125988
XLogP
4.9033
TPSA
100.1300
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 2410.00000000 nM
2 activity record(s) imported
InChIKey
AIWFCANTYRMORD-UHFFFAOYSA-N
SMILES
C=CC(c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
Aliases
BDBM50546079 (preferred) 5,7-Dihydroxy-8-[1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one (source_name) BDBM50546079 (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:BDBM50546079 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50546079 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50546079 Open - 10.1016/j.bmc.2019.05.028 PMID: 31128991
PubChem CID75149602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060097/BDB060097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060097/BDB060097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060097/BDB060097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060097/BDB060097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060097/BDB060097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50546079 Ki 2410 nM Low DOI: 10.1016/j.bmc.2019.05.028
PMID: 31128991 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50546079 Ki 2530 nM Low DOI: 10.1016/j.bmc.2019.05.028
PMID: 31128991 		1