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(10e)-9-Oxohexadec-10-enoic acid

E3L060560
Internal ID: BDB060560
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB060560/BDB060560.sdf
Basic Properties
Compound ID
E3L060560
Internal ID
BDB060560
Molecular formula
C16H28O3
Molecular weight
268.397000
Exact mass
268.203845
XLogP
4.5073
TPSA
54.3700
HBA / HBD
2 / 1
Rotatable bonds
13
Heavy atoms / rings
19 / 0
Activity summary
EC50 unknown 8500.00000000 nM
2 activity record(s) imported
InChIKey
UNUKMHHAQBXDMO-FMIVXFBMSA-N
SMILES
CCCCC/C=C/C(=O)CCCCCCCC(=O)O
Aliases
BDBM50558882 (preferred) (10e)-9-Oxohexadec-10-enoic acid (source_name) BDBM50558882 (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:BDBM50558882 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50558882 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50558882 Open - 10.1016/j.ejmech.2018.06.034 PMID: 29940464
PubChem CID24801247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC/C=C/C(=O)CCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060560/BDB060560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060560/BDB060560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060560/BDB060560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060560/BDB060560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060560/BDB060560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50558882 EC50 26000 nM Low DOI: 10.1016/j.ejmech.2018.06.034
PMID: 29940464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50558882 EC50 8500 nM Low DOI: 10.1016/j.ejmech.2018.06.034
PMID: 29940464 		1