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BDBM50627392

E3L063847
Internal ID: BDB063847
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063847/BDB063847.sdf
Basic Properties
Compound ID
E3L063847
Internal ID
BDB063847
Molecular formula
C22H24N4OS
Molecular weight
392.528000
Exact mass
392.167082
XLogP
3.9898
TPSA
66.3800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 7
Activity summary
IC50 unknown 666.00000000 nM
1 activity record(s) imported
InChIKey
ZBKFRVXDYILXFJ-WSVATBPTSA-N
SMILES
Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1
Aliases
BDBM50627392 (preferred) (5Z)-2-(1-adamantylimino)-5-[(2-methyl-1,3-benzothiazol-6-yl)methylidene]imidazolidin-4-one (source_name) BDBM50627392 (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:BDBM50627392 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627392 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063847/BDB063847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063847/BDB063847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063847/BDB063847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063847/BDB063847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063847/BDB063847.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:BDBM50627392 IC50 666 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1