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6-(5-Heptyl-1,2-oxazol-3-yl)hexanoic acid

E3L059145
Internal ID: BDB059145
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059145/BDB059145.sdf
Basic Properties
Compound ID
E3L059145
Internal ID
BDB059145
Molecular formula
C16H27NO3
Molecular weight
281.396000
Exact mass
281.199094
XLogP
4.3750
TPSA
63.3300
HBA / HBD
3 / 1
Rotatable bonds
12
Heavy atoms / rings
20 / 1
Activity summary
EC50 unknown 47000.00000000 nM
2 activity record(s) imported
InChIKey
QFOOFDFRTWQAJO-UHFFFAOYSA-N
SMILES
CCCCCCCc1cc(CCCCCC(=O)O)no1
Aliases
BDBM50524787 (preferred) 6-(5-Heptyl-1,2-oxazol-3-yl)hexanoic acid (source_name) BDBM50524787 (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:BDBM50524787 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50524787 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524787 Open - 10.1016/j.bmc.2019.07.032 PMID: 31351846
PubChem CID155534755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCc1cc(CCCCCC(=O)O)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059145/BDB059145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059145/BDB059145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059145/BDB059145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059145/BDB059145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059145/BDB059145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50524787 EC50 47000 nM Low DOI: 10.1016/j.bmc.2019.07.032
PMID: 31351846 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50524787 EC50 2000000 nM Low DOI: 10.1016/j.bmc.2019.07.032
PMID: 31351846 		1