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Ajuganipponin A

E3L065110
Internal ID: BDB065110
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065110/BDB065110.sdf
Basic Properties
Compound ID
E3L065110
Internal ID
BDB065110
Molecular formula
C31H42O11
Molecular weight
590.666000
Exact mass
590.272712
XLogP
3.3757
TPSA
144.0300
HBA / HBD
11 / 0
Rotatable bonds
9
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 11600.00000000 nM
1 activity record(s) imported
InChIKey
SJNMHXILDVKBPL-BEEMTZEWSA-N
SMILES
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1
Aliases
BDBM50646872 (preferred) Ajuganipponin A (source_name) BDBM50646872 (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:BDBM50646872 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646872 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID56665038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065110/BDB065110.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065110/BDB065110.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065110/BDB065110.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065110/BDB065110.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065110/BDB065110.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646872 IC50 11600 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1