< Back to small molecule database

BDBM50627454

E3L063909
Internal ID: BDB063909
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063909/BDB063909.sdf
Basic Properties
Compound ID
E3L063909
Internal ID
BDB063909
Molecular formula
C15H16N4O2S
Molecular weight
316.386000
Exact mass
316.099397
XLogP
1.4835
TPSA
86.6100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 1546.00000000 nM
1 activity record(s) imported
InChIKey
MFLKPCAUPXBTPC-CGYDICSFSA-N
SMILES
CC[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
Aliases
BDBM50627454 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-hydroxybutan-2-yl]iminoimidazolidin-4-one (source_name) BDBM50627454 (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:BDBM50627454 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627454 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063909/BDB063909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063909/BDB063909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063909/BDB063909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063909/BDB063909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063909/BDB063909.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:BDBM50627454 IC50 1546 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1