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5-(4-Pyridin-3-ylthiophen-2-yl)-1,3-thiazole

E3L045839
Internal ID: BDB045839
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045839/BDB045839.sdf
Basic Properties
Compound ID
E3L045839
Internal ID
BDB045839
Molecular formula
C12H8N2S2
Molecular weight
244.344000
Exact mass
244.012890
XLogP
3.9336
TPSA
25.7800
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
WNKQZLFWZLQFOH-UHFFFAOYSA-N
SMILES
c1cncc(-c2csc(-c3cncs3)c2)c1
Aliases
BDBM50105913 (preferred) 5-(4-Pyridin-3-ylthiophen-2-yl)-1,3-thiazole (source_name) BDBM50105913 (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:BDBM50105913 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50105913 Open - 10.1016/j.bmcl.2015.05.034 PMID: 26048785
PubChem CID122184057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2csc(-c3cncs3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045839/BDB045839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045839/BDB045839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045839/BDB045839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045839/BDB045839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045839/BDB045839.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:BDBM50105913 IC50 40 nM High DOI: 10.1016/j.bmcl.2015.05.034
PMID: 26048785 		1