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Ajugarin I

E3L065114
Internal ID: BDB065114
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065114/BDB065114.sdf
Basic Properties
Compound ID
E3L065114
Internal ID
BDB065114
Molecular formula
C24H34O7
Molecular weight
434.529000
Exact mass
434.230453
XLogP
3.3462
TPSA
91.4300
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
RNYBNBANBCQZON-PGQNDPHJSA-N
SMILES
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
Aliases
BDBM50646876 (preferred) Ajugarin I (source_name) BDBM50646876 (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:BDBM50646876 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646876 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID173866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065114/BDB065114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065114/BDB065114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065114/BDB065114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065114/BDB065114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065114/BDB065114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646876 IC50 12000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1