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BDBM50328426

E3L052739
Internal ID: BDB052739
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052739/BDB052739.sdf
Basic Properties
Compound ID
E3L052739
Internal ID
BDB052739
Molecular formula
C17H16N6O
Molecular weight
320.356000
Exact mass
320.138559
XLogP
2.8820
TPSA
69.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 9700.00000000 nM
1 activity record(s) imported
InChIKey
QSLPGSHFQOUVJX-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(-c3ccn(C)n3)cn3ccnc23)cc1
Aliases
BDBM50328426 (preferred) N-(4-methoxyphenyl)-6-(1-methyl-1H-pyrazol-3-yl)imidazo[1,2-a]pyrazin-8-amine (source_name) BDBM50328426 (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:BDBM50328426 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328426 Open - 10.1016/j.bmcl.2010.08.091 PMID: 20833547
PubChem CID52945317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(-c3ccn(C)n3)cn3ccnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052739/BDB052739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052739/BDB052739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052739/BDB052739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052739/BDB052739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052739/BDB052739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50328426 IC50 9700 nM Low DOI: 10.1016/j.bmcl.2010.08.091
PMID: 20833547 		1