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BDBM50627457

E3L063912
Internal ID: BDB063912
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063912/BDB063912.sdf
Basic Properties
Compound ID
E3L063912
Internal ID
BDB063912
Molecular formula
C17H20N4O2S
Molecular weight
344.440000
Exact mass
344.130697
XLogP
2.1196
TPSA
86.6100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 2843.00000000 nM
2 activity record(s) imported
InChIKey
YSBCFQVEEKUZSU-JVXNRYDGSA-N
SMILES
CC(C)C[C@@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
Aliases
BDBM50627457 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2S)-1-hydroxy-4-methylpentan-2-yl]iminoimidazolidin-4-one (source_name) BDBM50627457 (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:BDBM50627457 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627457 Open - 10.1021/acs.jmedchem.3c00884; 10.1021/acs.jmedchem.3c01888 PMID: 37487467; 38051674
PubChem CID162346645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[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/BDB063912/BDB063912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063912/BDB063912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063912/BDB063912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063912/BDB063912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063912/BDB063912.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:BDBM50627457 IC50 2843 nM Low DOI: 10.1021/acs.jmedchem.3c01888
PMID: 38051674 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50627457 IC50 4977 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1