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BDBM50248147

E3L049741
Internal ID: BDB049741
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049741/BDB049741.sdf
Basic Properties
Compound ID
E3L049741
Internal ID
BDB049741
Molecular formula
C22H19N7OS
Molecular weight
429.509000
Exact mass
429.137179
XLogP
5.2806
TPSA
100.6400
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
HSMLVQPVLGLUCI-UHFFFAOYSA-N
SMILES
COc1cc(Nc2nccc(Nc3cc(C)n[nH]3)n2)ccc1-c1nc2ccccc2s1
Aliases
BDBM50248147 (preferred) N2-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (source_name) BDBM50248147 (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:BDBM50248147 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248147 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nccc(Nc3cc(C)n[nH]3)n2)ccc1-c1nc2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049741/BDB049741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049741/BDB049741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049741/BDB049741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049741/BDB049741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049741/BDB049741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248147 IC50 320 nM Moderate DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1