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BDBM50304220

E3L051539
Internal ID: BDB051539
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051539/BDB051539.sdf
Basic Properties
Compound ID
E3L051539
Internal ID
BDB051539
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 1600.00000000 nM
1 activity record(s) imported
InChIKey
KHEXPUZMPCBDCB-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1
Aliases
BDBM50304220 (preferred) N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (source_name) BDBM50304220 (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:BDBM50304220 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304220 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID46225682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051539/BDB051539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051539/BDB051539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051539/BDB051539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051539/BDB051539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051539/BDB051539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304220 IC50 1600 nM Low DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1