< Back to small molecule database

BDBM50646894

E3L065132
Internal ID: BDB065132
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065132/BDB065132.sdf
Basic Properties
Compound ID
E3L065132
Internal ID
BDB065132
Molecular formula
C26H31FO6
Molecular weight
458.526000
Exact mass
458.210467
XLogP
4.0085
TPSA
89.9000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1430.00000000 nM
1 activity record(s) imported
InChIKey
XBGARFFTQGBODK-MLLMZSQESA-N
SMILES
C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
Aliases
BDBM50646894 (preferred) [(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-4-oxo-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl 4-fluorobenzoate (source_name) BDBM50646894 (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:BDBM50646894 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646894 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID177378218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065132/BDB065132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065132/BDB065132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065132/BDB065132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065132/BDB065132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065132/BDB065132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646894 IC50 1430 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1