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BDBM50627538

E3L063993
Internal ID: BDB063993
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063993/BDB063993.sdf
Basic Properties
Compound ID
E3L063993
Internal ID
BDB063993
Molecular formula
C20H23N5OS
Molecular weight
381.505000
Exact mass
381.162331
XLogP
2.5870
TPSA
69.6200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 4470.00000000 nM
1 activity record(s) imported
InChIKey
VDJFUWZMISVQGO-PXNMLYILSA-N
SMILES
CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2
Aliases
BDBM50627538 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)imino]imidazolidin-4-one (source_name) BDBM50627538 (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:BDBM50627538 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627538 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC2(CC1)CC(NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063993/BDB063993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063993/BDB063993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063993/BDB063993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063993/BDB063993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063993/BDB063993.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:BDBM50627538 IC50 4470 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1