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BDBM50646900

E3L065138
Internal ID: BDB065138
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065138/BDB065138.sdf
Basic Properties
Compound ID
E3L065138
Internal ID
BDB065138
Molecular formula
C20H30O4
Molecular weight
334.456000
Exact mass
334.214409
XLogP
3.0897
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
PMWLLTSRBKFSOM-MCYDHMDPSA-N
SMILES
C[C@@H]1C[C@H](O)[C@@]23COC[C@@H]2CCC[C@@H]3[C@@]1(C)CCC1=CC(=O)OC1
Aliases
BDBM50646900 (preferred) 3-[2-[(3aR,6aR,7S,8R,10S,10aR)-10-hydroxy-7,8-dimethyl-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-7-yl]ethyl]-2H-furan-5-one (source_name) BDBM50646900 (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:BDBM50646900 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646900 Open - 10.7270/Q2Z60TR5 PMID: 39185622
PubChem CID177378224 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@@]23COC[C@@H]2CCC[C@@H]3[C@@]1(C)CCC1=CC(=O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065138/BDB065138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065138/BDB065138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065138/BDB065138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065138/BDB065138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065138/BDB065138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646900 IC50 >20000 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1