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BDBM50627519

E3L063974
Internal ID: BDB063974
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063974/BDB063974.sdf
Basic Properties
Compound ID
E3L063974
Internal ID
BDB063974
Molecular formula
C21H20N4O2S
Molecular weight
392.484000
Exact mass
392.130697
XLogP
2.9703
TPSA
75.6100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1201.00000000 nM
1 activity record(s) imported
InChIKey
FRPGBGWSLAGPND-ZDLGFXPLSA-N
SMILES
COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1
Aliases
BDBM50627519 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(2-methoxy-3-phenylpropyl)iminoimidazolidin-4-one (source_name) BDBM50627519 (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:BDBM50627519 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627519 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063974/BDB063974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063974/BDB063974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063974/BDB063974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063974/BDB063974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063974/BDB063974.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:BDBM50627519 IC50 1201 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1