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Cannabinol

E3L045127
Internal ID: BDB045127
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045127/BDB045127.sdf
Basic Properties
Compound ID
E3L045127
Internal ID
BDB045127
Molecular formula
C21H26O2
Molecular weight
310.437000
Exact mass
310.193280
XLogP
5.7278
TPSA
29.4600
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
VBGLYOIFKLUMQG-UHFFFAOYSA-N
SMILES
CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
Aliases
BDBM50061117 (preferred) Cannabinol (source_name) BDBM50061117 (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:BDBM50061117 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50061117 Open - 10.1021/acs.jnatprod.9b01284 PMID: 32315173
PubChem CID2543 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045127/BDB045127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045127/BDB045127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045127/BDB045127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045127/BDB045127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045127/BDB045127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50061117 EC50 >25000 nM Low DOI: 10.1021/acs.jnatprod.9b01284
PMID: 32315173 		1