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Ajugamarin L2

E3L065120
Internal ID: BDB065120
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065120/BDB065120.sdf
Basic Properties
Compound ID
E3L065120
Internal ID
BDB065120
Molecular formula
C25H36O6
Molecular weight
432.557000
Exact mass
432.251189
XLogP
3.7217
TPSA
85.3600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 11900.00000000 nM
1 activity record(s) imported
InChIKey
OPIBUIPAAPHGEN-DONKYKGPSA-N
SMILES
C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
Aliases
BDBM50646882 (preferred) Ajugamarin L2 (source_name) BDBM50646882 (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:BDBM50646882 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646882 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID14447803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065120/BDB065120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065120/BDB065120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065120/BDB065120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065120/BDB065120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065120/BDB065120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646882 IC50 11900 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1