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BDBM50613095

E3L063156
Internal ID: BDB063156
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063156/BDB063156.sdf
Basic Properties
Compound ID
E3L063156
Internal ID
BDB063156
Molecular formula
C15H13N3O2S
Molecular weight
299.355000
Exact mass
299.072848
XLogP
3.3253
TPSA
64.1100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1459.00000000 nM
1 activity record(s) imported
InChIKey
JLUXIHDOQQZMIZ-UHFFFAOYSA-N
SMILES
COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1
Aliases
BDBM50613095 (preferred) N-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]acetamide (source_name) BDBM50613095 (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:BDBM50613095 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613095 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID134434352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2sc(-c3cncc(NC(C)=O)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063156/BDB063156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063156/BDB063156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063156/BDB063156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063156/BDB063156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063156/BDB063156.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:BDBM50613095 IC50 1459 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1