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BDBM50278205

E3L050829
Internal ID: BDB050829
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050829/BDB050829.sdf
Basic Properties
Compound ID
E3L050829
Internal ID
BDB050829
Molecular formula
C18H30O4
Molecular weight
310.434000
Exact mass
310.214409
XLogP
4.1322
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
13
Heavy atoms / rings
22 / 1
Activity summary
EC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
UWQUWWRSQDPSOK-RDJZCZTQSA-N
SMILES
CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O
Aliases
BDBM50278205 (preferred) 6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid (source_name) BDBM50278205 (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:BDBM50278205 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50278205 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50278205 Open - 10.1016/j.bmcl.2009.02.072 PMID: 19275963
PubChem CID16046722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC[C@H]1C(=O)C=C[C@@H]1OCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050829/BDB050829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050829/BDB050829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050829/BDB050829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050829/BDB050829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050829/BDB050829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50278205 EC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2009.02.072
PMID: 19275963 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50278205 EC50 4000 nM Low DOI: 10.1016/j.bmcl.2009.02.072
PMID: 19275963 		1