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BDBM50627487

E3L063942
Internal ID: BDB063942
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063942/BDB063942.sdf
Basic Properties
Compound ID
E3L063942
Internal ID
BDB063942
Molecular formula
C21H22N4O2S
Molecular weight
394.500000
Exact mass
394.146347
XLogP
2.7963
TPSA
86.6100
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
28 / 7
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
DPDVVGCNUWGGRS-XRVIQIRUSA-N
SMILES
O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
Aliases
BDBM50627487 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(3-hydroxy-1-adamantyl)imino]imidazolidin-4-one (source_name) BDBM50627487 (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:BDBM50627487 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627487 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063942/BDB063942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063942/BDB063942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063942/BDB063942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063942/BDB063942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063942/BDB063942.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:BDBM50627487 IC50 11 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1