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BDBM50349835

E3L053564
Internal ID: BDB053564
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053564/BDB053564.sdf
Basic Properties
Compound ID
E3L053564
Internal ID
BDB053564
Molecular formula
C31H33NO5
Molecular weight
499.607000
Exact mass
499.235873
XLogP
6.1046
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
LZBUJINCDZYEQT-UHFFFAOYSA-N
SMILES
CCCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
Aliases
BDBM50349835 (preferred) 2-[[4-[2-[2-Butoxy-4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]methyl]butanoic acid (source_name) BDBM50349835 (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:BDBM50349835 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50349835 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349835 Open - 10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem CID56659332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053564/BDB053564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053564/BDB053564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053564/BDB053564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053564/BDB053564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053564/BDB053564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50349835 EC50 1800 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50349835 EC50 7900 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1