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BDBM50398352

E3L055060
Internal ID: BDB055060
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055060/BDB055060.sdf
Basic Properties
Compound ID
E3L055060
Internal ID
BDB055060
Molecular formula
C16H24O3
Molecular weight
264.365000
Exact mass
264.172545
XLogP
3.7340
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
19 / 1
Activity summary
EC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
WDYOCQRCAMEENX-MRXNPFEDSA-N
SMILES
CCC(=CCC(C)=O)C[C@]1(CC)C=C(CC)C(=O)O1
Aliases
BDBM50398352 (preferred) BDBM50398352 (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:BDBM50398352 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50398352 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(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055060/BDB055060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055060/BDB055060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055060/BDB055060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055060/BDB055060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055060/BDB055060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50398352 EC50 2000 nM Low DOI: 10.1021/jm300911g
PMID: 22934537 		1