< Back to small molecule database

N-Hexyl-9H-purin-6-amine

E3L049936
Internal ID: BDB049936
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049936/BDB049936.sdf
Basic Properties
Compound ID
E3L049936
Internal ID
BDB049936
Molecular formula
C11H17N5
Molecular weight
219.292000
Exact mass
219.148396
XLogP
2.3451
TPSA
66.4900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
SSVCRPKUKBLUMH-UHFFFAOYSA-N
SMILES
CCCCCCNc1ncnc2nc[nH]c12
Aliases
BDBM50251961 (preferred) N-Hexyl-9H-purin-6-amine (source_name) BDBM50251961 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50251961 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251961 Open - 10.1016/j.bmcl.2008.06.011 PMID: 18579375
PubChem CID1870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCNc1ncnc2nc[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049936/BDB049936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049936/BDB049936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049936/BDB049936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049936/BDB049936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049936/BDB049936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50251961 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2008.06.011
PMID: 18579375 		1