< Back to small molecule database

BDBM50348629

E3L053467
Internal ID: BDB053467
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053467/BDB053467.sdf
Basic Properties
Compound ID
E3L053467
Internal ID
BDB053467
Molecular formula
C18H19N7
Molecular weight
333.399000
Exact mass
333.170194
XLogP
2.9394
TPSA
63.2800
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VZGMQXHFGYGCHX-UHFFFAOYSA-N
SMILES
CN(C)c1cccc(Nc2nccn3c(-c4cnn(C)c4)cnc23)c1
Aliases
BDBM50348629 (preferred) 3-N,3-N-dimethyl-1-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]benzene-1,3-diamine (source_name) BDBM50348629 (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:BDBM50348629 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50348629 Open - 10.1016/j.bmcl.2010.07.008 PMID: 20674350
PubChem CID46240951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cccc(Nc2nccn3c(-c4cnn(C)c4)cnc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053467/BDB053467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053467/BDB053467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053467/BDB053467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053467/BDB053467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053467/BDB053467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50348629 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2010.07.008
PMID: 20674350 		1