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BDBM50548251

E3L060284
Internal ID: BDB060284
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060284/BDB060284.sdf
Basic Properties
Compound ID
E3L060284
Internal ID
BDB060284
Molecular formula
C17H16O7
Molecular weight
332.308000
Exact mass
332.089603
XLogP
2.1192
TPSA
95.2000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
Ki unknown 7000.00000000 nM
2 activity record(s) imported
InChIKey
URSGXIXRNKAMHF-ZZXKWVIFSA-N
SMILES
COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1
Aliases
BDBM50548251 (preferred) (5-hydroxy-4-oxopyran-2-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (source_name) BDBM50548251 (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:BDBM50548251 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50548251 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548251 Open - 10.1016/j.bmc.2018.10.010 PMID: 30352713
PubChem CID162675634 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060284/BDB060284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060284/BDB060284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060284/BDB060284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060284/BDB060284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060284/BDB060284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50548251 Ki 9500 nM Low DOI: 10.1016/j.bmc.2018.10.010
PMID: 30352713 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50548251 Ki 7000 nM Low DOI: 10.1016/j.bmc.2018.10.010
PMID: 30352713 		1