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BDBM50646903

E3L065141
Internal ID: BDB065141
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065141/BDB065141.sdf
Basic Properties
Compound ID
E3L065141
Internal ID
BDB065141
Molecular formula
C25H34O6
Molecular weight
430.541000
Exact mass
430.235539
XLogP
3.9299
TPSA
82.2000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2050.00000000 nM
1 activity record(s) imported
InChIKey
LFFWHLULURLEEC-SWMUMAEJSA-N
SMILES
C/C=C(\C)C(=O)OC[C@@]12C(=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
Aliases
BDBM50646903 (preferred) BDBM50646903 (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:BDBM50646903 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646903 Open - 10.7270/Q2Z60TR5 PMID: 39185622
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)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065141/BDB065141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065141/BDB065141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065141/BDB065141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065141/BDB065141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065141/BDB065141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646903 IC50 2050 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1