< Back to small molecule database

BDBM50248120

E3L049739
Internal ID: BDB049739
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049739/BDB049739.sdf
Basic Properties
Compound ID
E3L049739
Internal ID
BDB049739
Molecular formula
C22H22N6S
Molecular weight
402.527000
Exact mass
402.162666
XLogP
4.2487
TPSA
57.1800
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 840.00000000 nM
1 activity record(s) imported
InChIKey
LEIAHMPZLJHAET-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1
Aliases
BDBM50248120 (preferred) N-(4-(benzo[d]thiazol-2-yl)phenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine (source_name) BDBM50248120 (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:BDBM50248120 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248120 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccnc(Nc3ccc(-c4nc5ccccc5s4)cc3)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049739/BDB049739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049739/BDB049739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049739/BDB049739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049739/BDB049739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049739/BDB049739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248120 IC50 840 nM Moderate DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1