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(-)-Caryophyllene

E3L059477
Internal ID: BDB059477
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059477/BDB059477.sdf
Basic Properties
Compound ID
E3L059477
Internal ID
BDB059477
Molecular formula
C15H24
Molecular weight
204.357000
Exact mass
204.187801
XLogP
4.7252
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
EC50 unknown 9580.00000000 nM
1 activity record(s) imported
InChIKey
NPNUFJAVOOONJE-GFUGXAQUSA-N
SMILES
C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C
Aliases
BDBM50529607 (preferred) (-)-Caryophyllene (source_name) BDBM50529607 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50529607 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50529607 Open - 10.7270/Q2988C8B PMID: 33992930
PubChem CID5281515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059477/BDB059477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059477/BDB059477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059477/BDB059477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059477/BDB059477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059477/BDB059477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50529607 EC50 9580 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1