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BDBM50398353

E3L055061
Internal ID: BDB055061
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055061/BDB055061.sdf
Basic Properties
Compound ID
E3L055061
Internal ID
BDB055061
Molecular formula
C19H28O4
Molecular weight
320.429000
Exact mass
320.198759
XLogP
4.2643
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
23 / 1
Activity summary
EC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
RIABOOPPKRFHQI-LJQANCHMSA-N
SMILES
CCC(=CCC(C)=O)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1
Aliases
BDBM50398353 (preferred) BDBM50398353 (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:BDBM50398353 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50398353 Open - 10.1021/jm300911g PMID: 22934537
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=CCC(C)=O)C[C@]1(CC)C=C(CC)C(=CC(=O)OC)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055061/BDB055061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055061/BDB055061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055061/BDB055061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055061/BDB055061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055061/BDB055061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50398353 EC50 5000 nM Low DOI: 10.1021/jm300911g
PMID: 22934537 		1