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6-(2,9-Diazaspiro[5.5]undecan-9-Yl)-9h-Purine

E3L056218
Internal ID: BDB056218
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056218/BDB056218.sdf
Basic Properties
Compound ID
E3L056218
Internal ID
BDB056218
Molecular formula
C14H20N6
Molecular weight
272.356000
Exact mass
272.174945
XLogP
1.3229
TPSA
69.7300
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
ZXMGQAIKNOIWHC-UHFFFAOYSA-N
SMILES
c1nc(N2CCC3(CCCNC3)CC2)c2[nH]cnc2n1
Aliases
BDBM50439463 (preferred) 6-(2,9-Diazaspiro[5.5]undecan-9-Yl)-9h-Purine (source_name) BDBM50439463 (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:BDBM50439463 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439463 Open - 10.1016/j.bmc.2013.07.021 PMID: 23920481
PubChem CID70789255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1nc(N2CCC3(CCCNC3)CC2)c2[nH]cnc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056218/BDB056218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056218/BDB056218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056218/BDB056218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056218/BDB056218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056218/BDB056218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50439463 IC50 9800 nM Low DOI: 10.1016/j.bmc.2013.07.021
PMID: 23920481 		1