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Methyleugenol

E3L054499
Internal ID: BDB054499
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054499/BDB054499.sdf
Basic Properties
Compound ID
E3L054499
Internal ID
BDB054499
Molecular formula
C11H14O2
Molecular weight
178.231000
Exact mass
178.099380
XLogP
2.4323
TPSA
18.4600
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
13 / 1
Activity summary
EC50 unknown 40000.00000000 nM
2 activity record(s) imported
InChIKey
ZYEMGPIYFIJGTP-UHFFFAOYSA-N
SMILES
C=CCc1ccc(OC)c(OC)c1
Aliases
BDBM50379791 (preferred) Methyleugenol (source_name) BDBM50379791 (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:BDBM50379791 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50379791 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379791 Open - 10.1016/j.bmcl.2012.01.136 PMID: 22381047
PubChem CID7127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCc1ccc(OC)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054499/BDB054499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054499/BDB054499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054499/BDB054499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054499/BDB054499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054499/BDB054499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50379791 EC50 46500 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50379791 EC50 40000 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1