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delta9-Tetrahydrocannabinolic acid

E3L059631
Internal ID: BDB059631
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059631/BDB059631.sdf
Basic Properties
Compound ID
E3L059631
Internal ID
BDB059631
Molecular formula
C22H30O4
Molecular weight
358.478000
Exact mass
358.214409
XLogP
5.4340
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
UCONUSSAWGCZMV-HZPDHXFCSA-N
SMILES
CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
Aliases
BDBM50532210 (preferred) delta9-Tetrahydrocannabinolic acid (source_name) BDBM50532210 (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:BDBM50532210 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532210 Open - 10.7270/Q2988C8B PMID: 33992930
PubChem CID98523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059631/BDB059631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059631/BDB059631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059631/BDB059631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059631/BDB059631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059631/BDB059631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50532210 IC50 470 nM Moderate DOI: 10.7270/Q2988C8B
PMID: 33992930 		1