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(S)-2-(Naphthalen-2-yloxy)-pentanoic acid

E3L047345
Internal ID: BDB047345
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047345/BDB047345.sdf
Basic Properties
Compound ID
E3L047345
Internal ID
BDB047345
Molecular formula
C15H16O3
Molecular weight
244.290000
Exact mass
244.109944
XLogP
3.4719
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
EC50 unknown 7200.00000000 nM
4 activity record(s) imported
InChIKey
OMXNKDLNBLDNDT-AWEZNQCLSA-N
SMILES
CCC[C@H](Oc1ccc2ccccc2c1)C(=O)O
Aliases
BDBM50171902 (preferred) (S)-2-(Naphthalen-2-yloxy)-pentanoic acid (source_name) BDBM50171902 (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:BDBM50171902 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171902 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171902 Open - 10.1021/jm0502844; 10.1016/j.ejmech.2013.02.015 PMID: 16107150; 23502212
PubChem CID11218775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](Oc1ccc2ccccc2c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047345/BDB047345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047345/BDB047345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047345/BDB047345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047345/BDB047345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047345/BDB047345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171902 EC50 8400 nM Low DOI: 10.1021/jm0502844
PMID: 16107150 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171902 EC50 8318 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171902 EC50 7244 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171902 EC50 7200 nM Low DOI: 10.1021/jm0502844
PMID: 16107150 		1