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BDBM50627526

E3L063981
Internal ID: BDB063981
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063981/BDB063981.sdf
Basic Properties
Compound ID
E3L063981
Internal ID
BDB063981
Molecular formula
C20H19N5OS
Molecular weight
377.473000
Exact mass
377.131031
XLogP
2.6733
TPSA
78.4100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
FGBSSPMQGRUJPS-UHFFFAOYSA-N
SMILES
CNCC(NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1)c1ccccc1
Aliases
BDBM50627526 (preferred) 5-(1,3-Benzothiazol-6-ylmethylidene)-2-[2-(methylamino)-1-phenylethyl]iminoimidazolidin-4-one (source_name) BDBM50627526 (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:BDBM50627526 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627526 Open - 10.7270/Q26M3C7H PMID: 37487467
PubChem CID176732630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCC(NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063981/BDB063981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063981/BDB063981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063981/BDB063981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063981/BDB063981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063981/BDB063981.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:BDBM50627526 IC50 61 nM High DOI: 10.7270/Q26M3C7H
PMID: 37487467 		1