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BDBM50348625

E3L053463
Internal ID: BDB053463
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053463/BDB053463.sdf
Basic Properties
Compound ID
E3L053463
Internal ID
BDB053463
Molecular formula
C19H22N8O2S2
Molecular weight
458.573000
Exact mass
458.130714
XLogP
2.4689
TPSA
110.3100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
IJXKSFMGCXZEEN-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(C)(=O)=O)CC5)ns4)nccn23)cn1
Aliases
BDBM50348625 (preferred) N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(1-methylsulfonylpiperidin-4-yl)-1,2-thiazol-5-amine (source_name) BDBM50348625 (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:BDBM50348625 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348625 Open - 10.1016/j.bmcl.2010.07.008 PMID: 20674350
PubChem CID56679965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(C)(=O)=O)CC5)ns4)nccn23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053463/BDB053463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053463/BDB053463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053463/BDB053463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053463/BDB053463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053463/BDB053463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50348625 IC50 170 nM Moderate DOI: 10.1016/j.bmcl.2010.07.008
PMID: 20674350 		1