< Back to small molecule database

Methyl 8-hydroxy-8-(2-(pentyloxy)phenyl)oct-5-ynoate

E3L047395
Internal ID: BDB047395
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047395/BDB047395.sdf
Basic Properties
Compound ID
E3L047395
Internal ID
BDB047395
Molecular formula
C20H28O4
Molecular weight
332.440000
Exact mass
332.198759
XLogP
4.0258
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
24 / 1
Activity summary
EC50 unknown 173.00000000 nM
2 activity record(s) imported
InChIKey
ZQRYAWVNSTVEIJ-UHFFFAOYSA-N
SMILES
CCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC
Aliases
BDBM50172817 (preferred) Methyl 8-hydroxy-8-(2-(pentyloxy)phenyl)oct-5-ynoate (source_name) BDBM50172817 (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:BDBM50172817 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172817 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172817 Open - 10.1016/j.bmcl.2005.07.049 PMID: 16137885
PubChem CID11992126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047395/BDB047395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047395/BDB047395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047395/BDB047395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047395/BDB047395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047395/BDB047395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172817 EC50 173 nM Moderate DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172817 Ki 1050 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1