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Epipinoresinol

E3L054502
Internal ID: BDB054502
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054502/BDB054502.sdf
Basic Properties
Compound ID
E3L054502
Internal ID
BDB054502
Molecular formula
C20H22O6
Molecular weight
358.390000
Exact mass
358.141638
XLogP
3.1902
TPSA
77.3800
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 58600.00000000 nM
2 activity record(s) imported
InChIKey
HGXBRUKMWQGOIE-WZBLMQSHSA-N
SMILES
COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O
Aliases
BDBM50379794 (preferred) Epipinoresinol (source_name) BDBM50379794 (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:BDBM50379794 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50379794 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379794 Open - 10.1016/j.bmcl.2012.01.136 PMID: 22381047
PubChem CID637584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054502/BDB054502.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054502/BDB054502.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054502/BDB054502.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054502/BDB054502.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054502/BDB054502.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50379794 EC50 >60000 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50379794 EC50 58600 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1