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BDBM50304212

E3L051531
Internal ID: BDB051531
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051531/BDB051531.sdf
Basic Properties
Compound ID
E3L051531
Internal ID
BDB051531
Molecular formula
C31H34N6O3S
Molecular weight
570.719000
Exact mass
570.241310
XLogP
5.6836
TPSA
84.8700
HBA / HBD
10 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
MOQBNQNUPNPLCH-UHFFFAOYSA-N
SMILES
COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
Aliases
BDBM50304212 (preferred) 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (source_name) BDBM50304212 (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:BDBM50304212 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304212 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID46225611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051531/BDB051531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051531/BDB051531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051531/BDB051531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051531/BDB051531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051531/BDB051531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304212 IC50 62 nM High DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1