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BDBM50627486

E3L063941
Internal ID: BDB063941
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063941/BDB063941.sdf
Basic Properties
Compound ID
E3L063941
Internal ID
BDB063941
Molecular formula
C23H26N4OS
Molecular weight
406.555000
Exact mass
406.182732
XLogP
4.4616
TPSA
66.3800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 7
Activity summary
IC50 unknown 4604.00000000 nM
1 activity record(s) imported
InChIKey
FVIUKIZPDJZQKD-LARPSKPRSA-N
SMILES
C[C@]12CC3CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C1)C[C@@](C)(C3)C2
Aliases
BDBM50627486 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[[(3S,5R)-3,5-dimethyl-1-adamantyl]imino]imidazolidin-4-one (source_name) BDBM50627486 (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:BDBM50627486 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627486 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID172465759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]12CC3CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C1)C[C@@](C)(C3)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063941/BDB063941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063941/BDB063941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063941/BDB063941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063941/BDB063941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063941/BDB063941.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:BDBM50627486 IC50 4604 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1