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BDBM50627551

E3L064006
Internal ID: BDB064006
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064006/BDB064006.sdf
Basic Properties
Compound ID
E3L064006
Internal ID
BDB064006
Molecular formula
C21H19N5O2S
Molecular weight
405.483000
Exact mass
405.125946
XLogP
3.0717
TPSA
78.8500
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RSZUVBZJZOQBPP-WQRHYEAKSA-N
SMILES
O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1
Aliases
BDBM50627551 (preferred) (4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-2-(4-morpholin-4-ylanilino)-1H-imidazol-5-one (source_name) BDBM50627551 (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:BDBM50627551 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627551 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccc(N3CCOCC3)cc2)=N/C1=C\c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064006/BDB064006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064006/BDB064006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064006/BDB064006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064006/BDB064006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064006/BDB064006.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:BDBM50627551 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1