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BDBM50169959

E3L047320
Internal ID: BDB047320
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB047320/BDB047320.sdf
Basic Properties
Compound ID
E3L047320
Internal ID
BDB047320
Molecular formula
C20H16N6S
Molecular weight
372.457000
Exact mass
372.115716
XLogP
3.7914
TPSA
87.3800
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
RCYPVQCPYKNSTG-UHFFFAOYSA-N
SMILES
N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1
Aliases
BDBM50169959 (preferred) 1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile (source_name) BDBM50169959 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169959 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169959 Open - 10.1042/BJ20070797 PMID: 17850214
PubChem CID10109823 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047320/BDB047320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047320/BDB047320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047320/BDB047320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047320/BDB047320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047320/BDB047320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50169959 IC50 300 nM Moderate DOI: 10.1042/BJ20070797
PMID: 17850214 		1