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BDBM50646880

E3L065118
Internal ID: BDB065118
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB065118/BDB065118.sdf
Basic Properties
Compound ID
E3L065118
Internal ID
BDB065118
Molecular formula
C25H36O7
Molecular weight
448.556000
Exact mass
448.246103
XLogP
2.6925
TPSA
105.5900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 11500.00000000 nM
1 activity record(s) imported
InChIKey
BCWKWAKZFLQUIH-WVMXSOEESA-N
SMILES
C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(C[C@H](O)C1=CC(=O)OC1)[C@H](C)C[C@@H]2O
Aliases
BDBM50646880 (preferred) BDBM50646880 (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:BDBM50646880 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646880 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@@]12[C@H](CCC[C@]13CO3)[C@@](C)(C[C@H](O)C1=CC(=O)OC1)[C@H](C)C[C@@H]2O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065118/BDB065118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065118/BDB065118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065118/BDB065118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065118/BDB065118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065118/BDB065118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50646880 IC50 11500 nM Low DOI: 10.7270/Q2Z60TR5
PMID: 39185622 		1