< Back to small molecule database

BDBM50278079

E3L050826
Internal ID: BDB050826
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050826/BDB050826.sdf
Basic Properties
Compound ID
E3L050826
Internal ID
BDB050826
Molecular formula
C26H42O4
Molecular weight
418.618000
Exact mass
418.308310
XLogP
6.4762
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
17
Heavy atoms / rings
30 / 1
Activity summary
EC50 unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
MFDSWSATIADLPG-JYFHCDHNSA-N
SMILES
CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)O
Aliases
BDBM50278079 (preferred) 6-[(1S,5R)-5-heptyl-2-oct-1-ynyl-4-oxocyclopent-2-en-1-yl]oxyhexanoic acid (source_name) BDBM50278079 (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:BDBM50278079 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50278079 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50278079 Open - 10.1016/j.bmcl.2009.02.072 PMID: 19275963
PubChem CID16222636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC#CC1=CC(=O)[C@H](CCCCCCC)[C@@H]1OCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050826/BDB050826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050826/BDB050826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050826/BDB050826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050826/BDB050826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050826/BDB050826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50278079 EC50 500 nM Moderate DOI: 10.1016/j.bmcl.2009.02.072
PMID: 19275963 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50278079 EC50 4000 nM Low DOI: 10.1016/j.bmcl.2009.02.072
PMID: 19275963 		1