< Back to small molecule database

BDBM50627527

E3L063982
Internal ID: BDB063982
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063982/BDB063982.sdf
Basic Properties
Compound ID
E3L063982
Internal ID
BDB063982
Molecular formula
C21H21N5OS
Molecular weight
391.500000
Exact mass
391.146681
XLogP
3.0155
TPSA
69.6200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RDXUXJLQXOFAJG-YVLHZVERSA-N
SMILES
CN(C)CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
Aliases
BDBM50627527 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[2-(dimethylamino)-1-phenylethyl]iminoimidazolidin-4-one (source_name) BDBM50627527 (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:BDBM50627527 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627527 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063982/BDB063982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063982/BDB063982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063982/BDB063982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063982/BDB063982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063982/BDB063982.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:BDBM50627527 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1