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BDBM50627497

E3L063952
Internal ID: BDB063952
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063952/BDB063952.sdf
Basic Properties
Compound ID
E3L063952
Internal ID
BDB063952
Molecular formula
C23H27N5OS
Molecular weight
421.570000
Exact mass
421.193631
XLogP
3.3656
TPSA
69.6200
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 7
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
NBTJWRPKGNQBJS-FXBPXSCXSA-N
SMILES
CN(C)C12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
Aliases
BDBM50627497 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[[3-(dimethylamino)-1-adamantyl]imino]imidazolidin-4-one (source_name) BDBM50627497 (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:BDBM50627497 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627497 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID167523963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063952/BDB063952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063952/BDB063952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063952/BDB063952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063952/BDB063952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063952/BDB063952.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:BDBM50627497 IC50 90 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1