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N-hexadecyl-N'-propylsulfamide

E3L048415
Internal ID: BDB048415
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048415/BDB048415.sdf
Basic Properties
Compound ID
E3L048415
Internal ID
BDB048415
Molecular formula
C19H42N2O2S
Molecular weight
362.624000
Exact mass
362.296700
XLogP
5.3017
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
19
Heavy atoms / rings
24 / 0
Activity summary
EC50 unknown 21000.00000000 nM
1 activity record(s) imported
InChIKey
UTGADDAJJSPMEU-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCNS(=O)(=O)NCCC
Aliases
BDBM50202585 (preferred) N-hexadecyl-N'-propylsulfamide (source_name) BDBM50202585 (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:BDBM50202585 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50202585 Open - 10.1021/jm0601102 PMID: 17228882
PubChem CID16103192 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCCNS(=O)(=O)NCCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048415/BDB048415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048415/BDB048415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048415/BDB048415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048415/BDB048415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048415/BDB048415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50202585 EC50 21000 nM Low DOI: 10.1021/jm0601102
PMID: 17228882 		1