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BDBM50248148

E3L049742
Internal ID: BDB049742
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049742/BDB049742.sdf
Basic Properties
Compound ID
E3L049742
Internal ID
BDB049742
Molecular formula
C19H13N5S
Molecular weight
343.415000
Exact mass
343.089166
XLogP
4.9782
TPSA
66.4900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 8000.00000000 nM
1 activity record(s) imported
InChIKey
CZUVMGAHFHQKLM-UHFFFAOYSA-N
SMILES
c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1
Aliases
BDBM50248148 (preferred) N-(4-(benzo[d]thiazol-2-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (source_name) BDBM50248148 (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:BDBM50248148 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248148 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2sc(-c3ccc(Nc4ncnc5[nH]ccc45)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049742/BDB049742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049742/BDB049742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049742/BDB049742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049742/BDB049742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049742/BDB049742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248148 IC50 8000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1