< Back to small molecule database

8-Hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoic acid

E3L047398
Internal ID: BDB047398
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047398/BDB047398.sdf
Basic Properties
Compound ID
E3L047398
Internal ID
BDB047398
Molecular formula
C23H28O4
Molecular weight
368.473000
Exact mass
368.198759
XLogP
5.0906
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
10
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 723.00000000 nM
2 activity record(s) imported
InChIKey
HJJUCWLDYNIYRW-UHFFFAOYSA-N
SMILES
CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)O
Aliases
BDBM50172822 (preferred) 8-Hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoic acid (source_name) BDBM50172822 (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:BDBM50172822 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172822 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172822 Open - 10.1016/j.bmcl.2005.07.049 PMID: 16137885
PubChem CID11560193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047398/BDB047398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047398/BDB047398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047398/BDB047398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047398/BDB047398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047398/BDB047398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172822 EC50 723 nM Moderate DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172822 Ki 4390 nM Low DOI: 10.1016/j.bmcl.2005.07.049
PMID: 16137885 		1