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BDBM50627533

E3L063988
Internal ID: BDB063988
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063988/BDB063988.sdf
Basic Properties
Compound ID
E3L063988
Internal ID
BDB063988
Molecular formula
C17H14N4O2S
Molecular weight
338.392000
Exact mass
338.083747
XLogP
2.8142
TPSA
79.5200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1893.00000000 nM
1 activity record(s) imported
InChIKey
YVSLJAICTSVCDB-NSIKDUERSA-N
SMILES
Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)o1
Aliases
BDBM50627533 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(5-methylfuran-2-yl)methylimino]imidazolidin-4-one (source_name) BDBM50627533 (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:BDBM50627533 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627533 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063988/BDB063988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063988/BDB063988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063988/BDB063988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063988/BDB063988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063988/BDB063988.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:BDBM50627533 IC50 1893 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1