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BDBM50304202

E3L051521
Internal ID: BDB051521
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051521/BDB051521.sdf
Basic Properties
Compound ID
E3L051521
Internal ID
BDB051521
Molecular formula
C30H30FN5O3S
Molecular weight
559.667000
Exact mass
559.205339
XLogP
5.8628
TPSA
72.8400
HBA / HBD
9 / 0
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
RGGYJEYZTPRESN-UHFFFAOYSA-N
SMILES
COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1
Aliases
BDBM50304202 (preferred) 2-[3-Fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1,3-benzothiazole (source_name) BDBM50304202 (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:BDBM50304202 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304202 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID44552561 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3F)ncnc2cc1OCCCN1CCN(C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051521/BDB051521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051521/BDB051521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051521/BDB051521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051521/BDB051521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051521/BDB051521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304202 IC50 220 nM Moderate DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1