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(-)-Piperitol

E3L054506
Internal ID: BDB054506
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054506/BDB054506.sdf
Basic Properties
Compound ID
E3L054506
Internal ID
BDB054506
Molecular formula
C20H20O6
Molecular weight
356.374000
Exact mass
356.125988
XLogP
3.2047
TPSA
66.3800
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
EC50 unknown 18900.00000000 nM
2 activity record(s) imported
InChIKey
VBIRCRCPHNUJAS-NSMLZSOPSA-N
SMILES
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
Aliases
BDBM50379798 (preferred) (-)-Piperitol (source_name) BDBM50379798 (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:BDBM50379798 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50379798 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379798 Open - 10.1016/j.bmcl.2012.01.136 PMID: 22381047
PubChem CID70695728 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]3c2ccc3c(c2)OCO3)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054506/BDB054506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054506/BDB054506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054506/BDB054506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054506/BDB054506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054506/BDB054506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50379798 EC50 53200 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50379798 EC50 18900 nM Low DOI: 10.1016/j.bmcl.2012.01.136
PMID: 22381047 		1