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BDBM50248182

E3L049749
Internal ID: BDB049749
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB049749/BDB049749.sdf
Basic Properties
Compound ID
E3L049749
Internal ID
BDB049749
Molecular formula
C21H17N5O2S
Molecular weight
403.467000
Exact mass
403.110296
XLogP
4.9954
TPSA
84.9500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AOUMXCXOJGAKLX-UHFFFAOYSA-N
SMILES
COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1
Aliases
BDBM50248182 (preferred) N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)-2-methoxy-9H-purin-6-amine (source_name) BDBM50248182 (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:BDBM50248182 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248182 Open - 10.1016/j.bmcl.2009.01.054 PMID: 19211246
PubChem CID44564817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(Nc2ccc(-c3nc4ccccc4s3)c(OC)c2)c2cc[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049749/BDB049749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049749/BDB049749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049749/BDB049749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049749/BDB049749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049749/BDB049749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50248182 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2009.01.054
PMID: 19211246 		1