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(E)-13-Nitrooctadec-12-enoic Acid

E3L051242
Internal ID: BDB051242
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051242/BDB051242.sdf
Basic Properties
Compound ID
E3L051242
Internal ID
BDB051242
Molecular formula
C18H33NO4
Molecular weight
327.465000
Exact mass
327.240959
XLogP
5.7129
TPSA
80.4400
HBA / HBD
3 / 1
Rotatable bonds
16
Heavy atoms / rings
23 / 0
Activity summary
IC50 unknown 190.00000000 nM
3 activity record(s) imported
InChIKey
PQAOIUQONUIELV-BMRADRMJSA-N
SMILES
CCCCC/C(=C\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
Aliases
BDBM50295044 (preferred) (E)-13-Nitrooctadec-12-enoic Acid (source_name) BDBM50295044 (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:BDBM50295044 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50295044 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50295044 Open - 10.1021/jm900326c PMID: 19719236
PubChem CID44221101 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC/C(=C\CCCCCCCCCCC(=O)O)[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051242/BDB051242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051242/BDB051242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051242/BDB051242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051242/BDB051242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051242/BDB051242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50295044 IC50 1100 nM Low DOI: 10.1021/jm900326c
PMID: 19719236 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50295044 IC50 190 nM Moderate DOI: 10.1021/jm900326c
PMID: 19719236 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50295044 EC50 620 nM Moderate DOI: 10.1021/jm900326c
PMID: 19719236 		1