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BDBM50328435

E3L052748
Internal ID: BDB052748
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052748/BDB052748.sdf
Basic Properties
Compound ID
E3L052748
Internal ID
BDB052748
Molecular formula
C26H23N7O
Molecular weight
449.518000
Exact mass
449.196408
XLogP
4.4335
TPSA
80.4700
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 4200.00000000 nM
1 activity record(s) imported
InChIKey
ZQSYIJKUXVZFBC-UHFFFAOYSA-N
SMILES
c1cncc(-c2cn3c(-c4cccnc4)cnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
Aliases
BDBM50328435 (preferred) N-(4-morpholinophenyl)-3,6-di(pyridin-3-yl)imidazo[1,2-a]pyrazin-8-amine (source_name) BDBM50328435 (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:BDBM50328435 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328435 Open - 10.1016/j.bmcl.2010.08.091 PMID: 20833547
PubChem CID52949997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2cn3c(-c4cccnc4)cnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052748/BDB052748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052748/BDB052748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052748/BDB052748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052748/BDB052748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052748/BDB052748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50328435 IC50 4200 nM Low DOI: 10.1016/j.bmcl.2010.08.091
PMID: 20833547 		1