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BDBM50627584

E3L064039
Internal ID: BDB064039
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064039/BDB064039.sdf
Basic Properties
Compound ID
E3L064039
Internal ID
BDB064039
Molecular formula
C16H15N5O2S
Molecular weight
341.396000
Exact mass
341.094646
XLogP
0.9912
TPSA
95.4800
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 664.00000000 nM
1 activity record(s) imported
InChIKey
BEILWJKGWBDPRG-IUIMMGEKSA-N
SMILES
O=C1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CN1
Aliases
BDBM50627584 (preferred) (5S)-5-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]piperidin-2-one (source_name) BDBM50627584 (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:BDBM50627584 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627584 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064039/BDB064039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064039/BDB064039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064039/BDB064039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064039/BDB064039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064039/BDB064039.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:BDBM50627584 IC50 664 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1