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BDBM50348631

E3L053469
Internal ID: BDB053469
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053469/BDB053469.sdf
Basic Properties
Compound ID
E3L053469
Internal ID
BDB053469
Molecular formula
C18H20N8O2S2
Molecular weight
444.546000
Exact mass
444.115064
XLogP
2.4585
TPSA
121.1700
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
DEYRVWAAPWPOND-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCC(c2cc(Nc3nccn4c(-c5cn[nH]c5)cnc34)sn2)CC1
Aliases
BDBM50348631 (preferred) 3-(1-methylsulfonylpiperidin-4-yl)-N-[3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (source_name) BDBM50348631 (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:BDBM50348631 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348631 Open - 10.1016/j.bmcl.2010.07.008 PMID: 20674350
PubChem CID56666399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCC(c2cc(Nc3nccn4c(-c5cn[nH]c5)cnc34)sn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053469/BDB053469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053469/BDB053469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053469/BDB053469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053469/BDB053469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053469/BDB053469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50348631 IC50 6 nM Very high DOI: 10.1016/j.bmcl.2010.07.008
PMID: 20674350 		1