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N-octadecyl-N'-propylsulfamide

E3L048413
Internal ID: BDB048413
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048413/BDB048413.sdf
Basic Properties
Compound ID
E3L048413
Internal ID
BDB048413
Molecular formula
C21H46N2O2S
Molecular weight
390.678000
Exact mass
390.328000
XLogP
6.0819
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
21
Heavy atoms / rings
26 / 0
Activity summary
EC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
VOJRCUXNIZFQKR-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC
Aliases
BDBM50202583 (preferred) N-octadecyl-N'-propylsulfamide (source_name) BDBM50202583 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50202583 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50202583 Open - 10.1021/jm0601102 PMID: 17228882
PubChem CID16103197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048413/BDB048413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048413/BDB048413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048413/BDB048413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048413/BDB048413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048413/BDB048413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50202583 EC50 100 nM High DOI: 10.1021/jm0601102
PMID: 17228882 		1