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BDBM50627542

E3L063997
Internal ID: BDB063997
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063997/BDB063997.sdf
Basic Properties
Compound ID
E3L063997
Internal ID
BDB063997
Molecular formula
C23H24N4OS
Molecular weight
404.539000
Exact mass
404.167082
XLogP
5.3579
TPSA
66.3800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NJSBYJDACKEXSS-MOSHPQCFSA-N
SMILES
CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1
Aliases
BDBM50627542 (preferred) (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-(4-hexylanilino)-1H-imidazol-5-one (source_name) BDBM50627542 (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:BDBM50627542 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627542 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCc1ccc(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063997/BDB063997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063997/BDB063997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063997/BDB063997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063997/BDB063997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063997/BDB063997.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:BDBM50627542 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1