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BDBM50248348

E3L049775
Internal ID: BDB049775
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049775/BDB049775.sdf
Basic Properties
Compound ID
E3L049775
Internal ID
BDB049775
Molecular formula
C23H18N4O3S
Molecular weight
430.489000
Exact mass
430.109961
XLogP
5.3729
TPSA
89.3900
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MPXQJBIEYPHEBG-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC
Aliases
BDBM50248348 (preferred) 6-(1,3-Benzothiazol-2(3H)-ylidene)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]cyclohexa-2,4-dien-1-one (source_name) BDBM50248348 (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:BDBM50248348 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248348 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID135937899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(O)c3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049775/BDB049775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049775/BDB049775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049775/BDB049775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049775/BDB049775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049775/BDB049775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248348 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1