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BDBM50248350

E3L049777
Internal ID: BDB049777
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049777/BDB049777.sdf
Basic Properties
Compound ID
E3L049777
Internal ID
BDB049777
Molecular formula
C24H21N5O2S
Molecular weight
443.532000
Exact mass
443.141596
XLogP
5.7090
TPSA
81.1900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JMAGQLOPVXHYBU-UHFFFAOYSA-N
SMILES
CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1
Aliases
BDBM50248350 (preferred) N4-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxy-N2-methylquinazoline-2,4-diamine (source_name) BDBM50248350 (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:BDBM50248350 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248350 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)c2cc(OC)c(OC)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049777/BDB049777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049777/BDB049777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049777/BDB049777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049777/BDB049777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049777/BDB049777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248350 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1