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N-(2-adamantyl)-N'-propylsulfamide

E3L048414
Internal ID: BDB048414
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048414/BDB048414.sdf
Basic Properties
Compound ID
E3L048414
Internal ID
BDB048414
Molecular formula
C13H24N2O2S
Molecular weight
272.414000
Exact mass
272.155849
XLogP
1.6451
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
18 / 4
Activity summary
EC50 > 10000000.00000000 nM
1 activity record(s) imported
InChIKey
HVLBCVJJDOICDV-UHFFFAOYSA-N
SMILES
CCCNS(=O)(=O)NC1C2CC3CC(C2)CC1C3
Aliases
BDBM50202584 (preferred) N-(2-adamantyl)-N'-propylsulfamide (source_name) BDBM50202584 (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:BDBM50202584 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50202584 Open - 10.1021/jm0601102 PMID: 17228882
PubChem CID16103199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNS(=O)(=O)NC1C2CC3CC(C2)CC1C3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048414/BDB048414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048414/BDB048414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048414/BDB048414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048414/BDB048414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048414/BDB048414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50202584 EC50 >10000000 nM Low DOI: 10.1021/jm0601102
PMID: 17228882 		1