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BDBM50304204

E3L051523
Internal ID: BDB051523
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051523/BDB051523.sdf
Basic Properties
Compound ID
E3L051523
Internal ID
BDB051523
Molecular formula
C29H28N4O3S
Molecular weight
512.635000
Exact mass
512.188212
XLogP
6.5721
TPSA
69.6000
HBA / HBD
8 / 0
Rotatable bonds
9
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
ZIJIMHMKDXTURQ-UHFFFAOYSA-N
SMILES
COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
Aliases
BDBM50304204 (preferred) 2-(4-(6-Methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-yloxy)phenyl)benzo[d]thiazole (source_name) BDBM50304204 (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:BDBM50304204 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304204 Open - 10.1016/j.bmc.2009.07.047 PMID: 19692247
PubChem CID44552562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051523/BDB051523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051523/BDB051523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051523/BDB051523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051523/BDB051523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051523/BDB051523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50304204 IC50 170 nM Moderate DOI: 10.1016/j.bmc.2009.07.047
PMID: 19692247 		1