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BDBM50646899

E3L065137
Internal ID: BDB065137
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065137/BDB065137.sdf
Basic Properties
Compound ID
E3L065137
Internal ID
BDB065137
Molecular formula
C21H30O6
Molecular weight
378.465000
Exact mass
378.204239
XLogP
2.5755
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
FOGUWGQLFYJBRJ-GCFZGZLZSA-N
SMILES
CC(=O)O[C@H]1C[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCCC(=O)[C@]12CO
Aliases
BDBM50646899 (preferred) [(1S,3R,4S,4aR,8aR)-8a-(hydroxymethyl)-3,4-dimethyl-8-oxo-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4a,5,6,7-hexahydro-1H-naphthalen-1-yl] acetate (source_name) BDBM50646899 (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:BDBM50646899 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646899 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID177378223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)O[C@H]1C[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCCC(=O)[C@]12CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065137/BDB065137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065137/BDB065137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065137/BDB065137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065137/BDB065137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065137/BDB065137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646899 IC50 >20000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1