< Back to small molecule database

N-oleylsulfamide

E3L048412
Internal ID: BDB048412
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048412/BDB048412.sdf
Basic Properties
Compound ID
E3L048412
Internal ID
BDB048412
Molecular formula
C18H38N2O2S
Molecular weight
346.581000
Exact mass
346.265399
XLogP
4.8170
TPSA
72.1900
HBA / HBD
2 / 2
Rotatable bonds
17
Heavy atoms / rings
23 / 0
Activity summary
EC50 unknown 524.00000000 nM
1 activity record(s) imported
InChIKey
FANYOWIWXMBWNW-KHPPLWFESA-N
SMILES
CCCCCCCCC/C=C\CCCCCCCNS(N)(=O)=O
Aliases
BDBM50202582 (preferred) N-oleylsulfamide (source_name) BDBM50202582 (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:BDBM50202582 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50202582 Open - 10.1021/jm0601102 PMID: 17228882
PubChem CID44418903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCC/C=C\CCCCCCCNS(N)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048412/BDB048412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048412/BDB048412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048412/BDB048412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048412/BDB048412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048412/BDB048412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50202582 EC50 524 nM Moderate DOI: 10.1021/jm0601102
PMID: 17228882 		1