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BDBM50304215

E3L051534
Internal ID: BDB051534
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051534/BDB051534.sdf
Basic Properties
Compound ID
E3L051534
Internal ID
BDB051534
Molecular formula
C32H36N6O3S
Molecular weight
584.746000
Exact mass
584.256960
XLogP
5.7079
TPSA
76.0800
HBA / HBD
10 / 0
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
NSXLLHJZQNFGCH-UHFFFAOYSA-N
SMILES
COc1cc2c(N(C)c3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1
Aliases
BDBM50304215 (preferred) N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-6-methoxy-N-methyl-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (source_name) BDBM50304215 (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:BDBM50304215 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304215 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID46225668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(N(C)c3ccc(-c4nc5ccccc5s4)c(OC)c3)ncnc2cc1OCCCN1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051534/BDB051534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051534/BDB051534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051534/BDB051534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051534/BDB051534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051534/BDB051534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304215 IC50 3300 nM Low DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1