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Magnolol

E3L003484
Internal ID: BDB003484
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003484/BDB003484.sdf
Basic Properties
Compound ID
E3L003484
Internal ID
BDB003484
Molecular formula
C18H18O2
Molecular weight
266.340000
Exact mass
266.130680
XLogP
4.2218
TPSA
40.4600
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 458.00000000 nM
2 activity record(s) imported
InChIKey
VVOAZFWZEDHOOU-UHFFFAOYSA-N
SMILES
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
Aliases
BDBM78304 (preferred) Magnolol (source_name) BDBM78304 (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:BDBM78304 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM78304 Open - 10.7270/Q2988C8B PMID: 33992930
PubChem CID72300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003484/BDB003484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003484/BDB003484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003484/BDB003484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003484/BDB003484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003484/BDB003484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM78304 EC50 1620 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM78304 EC50 458 nM Moderate DOI: 10.7270/Q2988C8B
PMID: 33992930 		1