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BDBM50248351

E3L049778
Internal ID: BDB049778
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049778/BDB049778.sdf
Basic Properties
Compound ID
E3L049778
Internal ID
BDB049778
Molecular formula
C27H23N7O2S
Molecular weight
509.595000
Exact mass
509.163394
XLogP
6.4424
TPSA
109.8700
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
SAMQZLCXVPNZIG-UHFFFAOYSA-N
SMILES
COc1cc2nc(Nc3cc(C)n[nH]3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
Aliases
BDBM50248351 (preferred) N4-(4-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxy-N2-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine (source_name) BDBM50248351 (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:BDBM50248351 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248351 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(Nc3cc(C)n[nH]3)nc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049778/BDB049778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049778/BDB049778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049778/BDB049778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049778/BDB049778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049778/BDB049778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248351 IC50 6000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1