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BDBM50646892

E3L065130
Internal ID: BDB065130
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065130/BDB065130.sdf
Basic Properties
Compound ID
E3L065130
Internal ID
BDB065130
Molecular formula
C19H28O5
Molecular weight
336.428000
Exact mass
336.193674
XLogP
2.0047
TPSA
83.8300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
SXIWNCRXTPAHCC-IONYDWJHSA-N
SMILES
C[C@@H]1C[C@H](O)[C@@]2(CO)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
Aliases
BDBM50646892 (preferred) 3-[2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-4a-(hydroxymethyl)-1,2-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one (source_name) BDBM50646892 (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:BDBM50646892 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646892 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID177378216 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(CO)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/BDB065130/BDB065130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065130/BDB065130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065130/BDB065130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065130/BDB065130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065130/BDB065130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646892 IC50 >20000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1