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BDBM50304224

E3L051543
Internal ID: BDB051543
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051543/BDB051543.sdf
Basic Properties
Compound ID
E3L051543
Internal ID
BDB051543
Molecular formula
C31H31F3N6O2S
Molecular weight
608.690000
Exact mass
608.218130
XLogP
6.6938
TPSA
75.6400
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
AXMDZPQSJQHLHJ-UHFFFAOYSA-N
SMILES
COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1
Aliases
BDBM50304224 (preferred) 7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine (source_name) BDBM50304224 (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:BDBM50304224 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304224 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID46225649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncnc(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)c2cc1OCCCN1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051543/BDB051543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051543/BDB051543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051543/BDB051543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051543/BDB051543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051543/BDB051543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304224 IC50 1200 nM Low DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1