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BDBM50248118

E3L049737
Internal ID: BDB049737
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049737/BDB049737.sdf
Basic Properties
Compound ID
E3L049737
Internal ID
BDB049737
Molecular formula
C18H15N5S
Molecular weight
333.420000
Exact mass
333.104816
XLogP
4.5386
TPSA
62.7300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
OFMHGXYMLMHJTB-UHFFFAOYSA-N
SMILES
CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1
Aliases
BDBM50248118 (preferred) N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4-methylpyrimidine-2,4-diamine (source_name) BDBM50248118 (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:BDBM50248118 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248118 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049737/BDB049737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049737/BDB049737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049737/BDB049737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049737/BDB049737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049737/BDB049737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248118 IC50 1500 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1