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BDBM50646901

E3L065139
Internal ID: BDB065139
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065139/BDB065139.sdf
Basic Properties
Compound ID
E3L065139
Internal ID
BDB065139
Molecular formula
C24H32O6
Molecular weight
416.514000
Exact mass
416.219889
XLogP
3.7300
TPSA
86.7400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 13300.00000000 nM
1 activity record(s) imported
InChIKey
LZGYWROAVGZDHI-WYMRMTEXSA-N
SMILES
C/C=C(\C)C(=O)OC[C@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)CC2=O
Aliases
BDBM50646901 (preferred) [(4aS,7R,8S,8aR)-7,8-dimethyl-4,5-dioxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,6,7,8a-hexahydronaphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate (source_name) BDBM50646901 (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:BDBM50646901 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646901 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID101686402 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@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)CC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065139/BDB065139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065139/BDB065139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065139/BDB065139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065139/BDB065139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065139/BDB065139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646901 IC50 13300 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1