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BDBM50348623

E3L053461
Internal ID: BDB053461
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053461/BDB053461.sdf
Basic Properties
Compound ID
E3L053461
Internal ID
BDB053461
Molecular formula
C16H17N7S
Molecular weight
339.428000
Exact mass
339.126615
XLogP
3.4533
TPSA
72.9300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 640.00000000 nM
1 activity record(s) imported
InChIKey
WKBCIZTZDKGBEO-UHFFFAOYSA-N
SMILES
CC(C)c1cc(Nc2nccn3c(-c4cnn(C)c4)cnc23)sn1
Aliases
BDBM50348623 (preferred) N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-propan-2-yl-1,2-thiazol-5-amine (source_name) BDBM50348623 (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:BDBM50348623 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348623 Open - 10.1016/j.bmcl.2010.07.008 PMID: 20674350
PubChem CID11566279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cc(Nc2nccn3c(-c4cnn(C)c4)cnc23)sn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053461/BDB053461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053461/BDB053461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053461/BDB053461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053461/BDB053461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053461/BDB053461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50348623 IC50 640 nM Moderate DOI: 10.1016/j.bmcl.2010.07.008
PMID: 20674350 		1