< Back to small molecule database

BDBM50627535

E3L063990
Internal ID: BDB063990
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063990/BDB063990.sdf
Basic Properties
Compound ID
E3L063990
Internal ID
BDB063990
Molecular formula
C16H13N5OS2
Molecular weight
355.448000
Exact mass
355.056152
XLogP
2.6777
TPSA
79.2700
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 1383.00000000 nM
1 activity record(s) imported
InChIKey
YYSXUOHHBBMQMJ-QCDXTXTGSA-N
SMILES
Cc1csc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1
Aliases
BDBM50627535 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(4-methyl-1,3-thiazol-2-yl)methylimino]imidazolidin-4-one (source_name) BDBM50627535 (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:BDBM50627535 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627535 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063990/BDB063990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063990/BDB063990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063990/BDB063990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063990/BDB063990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063990/BDB063990.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:BDBM50627535 IC50 1383 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1