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BDBM50248349

E3L049776
Internal ID: BDB049776
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049776/BDB049776.sdf
Basic Properties
Compound ID
E3L049776
Internal ID
BDB049776
Molecular formula
C24H20N4O3S
Molecular weight
444.516000
Exact mass
444.125611
XLogP
5.6759
TPSA
78.3900
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CBIHKNQEUSGCEN-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC
Aliases
BDBM50248349 (preferred) N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-6,7-dimethoxyquinazolin-4-amine (source_name) BDBM50248349 (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:BDBM50248349 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248349 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44156917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049776/BDB049776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049776/BDB049776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049776/BDB049776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049776/BDB049776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049776/BDB049776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248349 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1