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BDBM50248185

E3L049752
Internal ID: BDB049752
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049752/BDB049752.sdf
Basic Properties
Compound ID
E3L049752
Internal ID
BDB049752
Molecular formula
C19H12N4S2
Molecular weight
360.467000
Exact mass
360.050338
XLogP
5.7116
TPSA
50.7000
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
ZCGDFAQAYLXLJV-UHFFFAOYSA-N
SMILES
c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1
Aliases
BDBM50248185 (preferred) N-[4-(1,3-Benzothiazol-2-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (source_name) BDBM50248185 (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:BDBM50248185 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248185 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2sc(-c3ccc(Nc4ncnc5ccsc45)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049752/BDB049752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049752/BDB049752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049752/BDB049752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049752/BDB049752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049752/BDB049752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248185 IC50 2800 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1