< Back to small molecule database

BDBM50297881

E3L051369
Internal ID: BDB051369
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051369/BDB051369.sdf
Basic Properties
Compound ID
E3L051369
Internal ID
BDB051369
Molecular formula
C25H32O4S
Molecular weight
428.594000
Exact mass
428.202131
XLogP
6.1488
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
12
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
LUTLDXKHISCIJB-UHFFFAOYSA-N
SMILES
CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O
Aliases
BDBM50297881 (preferred) 2-(4-(3-(5,6,7,8-Tetrahydronaphthalen-1-yloxy)propoxy)phenylthio)hexanoic acid (source_name) BDBM50297881 (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:BDBM50297881 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50297881 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297881 Open - 10.1016/j.bmcl.2009.05.057 PMID: 19556125
PubChem CID45272820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051369/BDB051369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051369/BDB051369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051369/BDB051369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051369/BDB051369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051369/BDB051369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50297881 EC50 190 nM Moderate DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50297881 EC50 8100 nM Low DOI: 10.1016/j.bmcl.2009.05.057
PMID: 19556125 		1