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BDBM50627581

E3L064036
Internal ID: BDB064036
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064036/BDB064036.sdf
Basic Properties
Compound ID
E3L064036
Internal ID
BDB064036
Molecular formula
C17H17N5O2S
Molecular weight
355.423000
Exact mass
355.110296
XLogP
1.3334
TPSA
86.6900
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1715.00000000 nM
1 activity record(s) imported
InChIKey
KCTCLVINURCCIL-PJCWUCBCSA-N
SMILES
CN1CC[C@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
Aliases
BDBM50627581 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]iminoimidazolidin-4-one (source_name) BDBM50627581 (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:BDBM50627581 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627581 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID172465924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC[C@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064036/BDB064036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064036/BDB064036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064036/BDB064036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064036/BDB064036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064036/BDB064036.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:BDBM50627581 IC50 1715 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1