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BDBM50329196

E3L052854
Internal ID: BDB052854
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052854/BDB052854.sdf
Basic Properties
Compound ID
E3L052854
Internal ID
BDB052854
Molecular formula
C22H26N8OS
Molecular weight
450.572000
Exact mass
450.195028
XLogP
3.7262
TPSA
96.2600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 45.00000000 nM
1 activity record(s) imported
InChIKey
HNGRKZKIRRQEDF-GASCZTMLSA-N
SMILES
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C3(N4C[C@@H](C)O[C@@H](C)C4)CC3)ns2)n1
Aliases
BDBM50329196 (preferred) 3-(1-((2S,6R)-2,6-dimethylmorpholino)cyclopropyl)-N-(6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl)isothiazol-5-amine (source_name) BDBM50329196 (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:BDBM50329196 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50329196 Open - 10.1016/j.bmcl.2010.08.140 PMID: 20855207
PubChem CID52948247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C3(N4C[C@@H](C)O[C@@H](C)C4)CC3)ns2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052854/BDB052854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052854/BDB052854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052854/BDB052854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052854/BDB052854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052854/BDB052854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50329196 IC50 45 nM High DOI: 10.1016/j.bmcl.2010.08.140
PMID: 20855207 		1