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BDBM50348626

E3L053464
Internal ID: BDB053464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053464/BDB053464.sdf
Basic Properties
Compound ID
E3L053464
Internal ID
BDB053464
Molecular formula
C13H12N8S
Molecular weight
312.362000
Exact mass
312.090563
XLogP
2.0333
TPSA
85.8200
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LBBOLRRMFZXOJD-UHFFFAOYSA-N
SMILES
Cc1nsc(Nc2nccn3c(-c4cnn(C)c4)cnc23)n1
Aliases
BDBM50348626 (preferred) 3-(1-Methyl-1h-pyrazol-4-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-imidazo[1,2-a]pyrazin-8-amine (source_name) BDBM50348626 (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:BDBM50348626 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348626 Open - 10.1016/j.bmcl.2010.07.008 PMID: 20674350
PubChem CID16666303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nsc(Nc2nccn3c(-c4cnn(C)c4)cnc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053464/BDB053464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053464/BDB053464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053464/BDB053464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053464/BDB053464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053464/BDB053464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50348626 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.07.008
PMID: 20674350 		1