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BDBM50627559

E3L064014
Internal ID: BDB064014
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064014/BDB064014.sdf
Basic Properties
Compound ID
E3L064014
Internal ID
BDB064014
Molecular formula
C20H20N8OS
Molecular weight
420.502000
Exact mass
420.148078
XLogP
1.7769
TPSA
98.6400
HBA / HBD
9 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 798.00000000 nM
1 activity record(s) imported
InChIKey
UBUJLBVNZCRWPX-NVNXTCNLSA-N
SMILES
CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1
Aliases
BDBM50627559 (preferred) (2E,5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]iminoimidazolidin-4-one (source_name) BDBM50627559 (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:BDBM50627559 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627559 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cnc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064014/BDB064014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064014/BDB064014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064014/BDB064014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064014/BDB064014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064014/BDB064014.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:BDBM50627559 IC50 798 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1