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BDBM50646891

E3L065129
Internal ID: BDB065129
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065129/BDB065129.sdf
Basic Properties
Compound ID
E3L065129
Internal ID
BDB065129
Molecular formula
C26H36O7
Molecular weight
460.567000
Exact mass
460.246103
XLogP
4.0926
TPSA
95.9700
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 5230.00000000 nM
1 activity record(s) imported
InChIKey
XBVQDBZRXLOQRK-OLXSTVHYSA-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)C[C@@H]2OC(C)=O
Aliases
BDBM50646891 (preferred) [(4aR,5S,7R,8S,8aR)-5-acetyloxy-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 (E)-2-methylbut-2-enoate (source_name) BDBM50646891 (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:BDBM50646891 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646891 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID177378215 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)C[C@@H]2OC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065129/BDB065129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065129/BDB065129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065129/BDB065129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065129/BDB065129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065129/BDB065129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646891 IC50 5230 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1