< Back to small molecule database

BDBM50328433

E3L052746
Internal ID: BDB052746
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052746/BDB052746.sdf
Basic Properties
Compound ID
E3L052746
Internal ID
BDB052746
Molecular formula
C22H22N6O
Molecular weight
386.459000
Exact mass
386.185509
XLogP
3.6799
TPSA
67.5800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 208.00000000 nM
1 activity record(s) imported
InChIKey
LBRCWQJHXCIDHV-UHFFFAOYSA-N
SMILES
Cc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
Aliases
BDBM50328433 (preferred) 3-methyl-N-(4-morpholinophenyl)-6-(pyridin-3-yl)imidazo[1,2-a]pyrazin-8-amine (source_name) BDBM50328433 (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:BDBM50328433 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328433 Open - 10.1016/j.bmcl.2010.08.091 PMID: 20833547
PubChem CID52943898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052746/BDB052746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052746/BDB052746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052746/BDB052746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052746/BDB052746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052746/BDB052746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50328433 IC50 208 nM Moderate DOI: 10.1016/j.bmcl.2010.08.091
PMID: 20833547 		1