< Back to small molecule database

BDBM50627568

E3L064023
Internal ID: BDB064023
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064023/BDB064023.sdf
Basic Properties
Compound ID
E3L064023
Internal ID
BDB064023
Molecular formula
C18H20N4O2S
Molecular weight
356.451000
Exact mass
356.130697
XLogP
2.6702
TPSA
75.6100
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
DJHMDVUOYUYLOJ-AUWJEWJLSA-N
SMILES
CC1(C)CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CO1
Aliases
BDBM50627568 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(6,6-dimethyloxan-3-yl)iminoimidazolidin-4-one (source_name) BDBM50627568 (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:BDBM50627568 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627568 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064023/BDB064023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064023/BDB064023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064023/BDB064023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064023/BDB064023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064023/BDB064023.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:BDBM50627568 IC50 260 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1