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BDBM50439465

E3L056220
Internal ID: BDB056220
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056220/BDB056220.sdf
Basic Properties
Compound ID
E3L056220
Internal ID
BDB056220
Molecular formula
C15H20N6O2
Molecular weight
316.365000
Exact mass
316.164774
XLogP
0.7761
TPSA
107.0300
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
DKDRBYGOIPHLMM-UHFFFAOYSA-N
SMILES
O=C(O)C1CCC2(CCN(c3ncnc4nc[nH]c34)CC2)NC1
Aliases
BDBM50439465 (preferred) 9-(7H-purin-6-yl)-1,9-diazaspiro[5.5]undecane-3-carboxylic acid (source_name) BDBM50439465 (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:BDBM50439465 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439465 Open - 10.1016/j.bmc.2013.07.021 PMID: 23920481
PubChem CID72164208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1CCC2(CCN(c3ncnc4nc[nH]c34)CC2)NC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056220/BDB056220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056220/BDB056220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056220/BDB056220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056220/BDB056220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056220/BDB056220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50439465 IC50 6100 nM Low DOI: 10.1016/j.bmc.2013.07.021
PMID: 23920481 		1