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BDBM50627549

E3L064004
Internal ID: BDB064004
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064004/BDB064004.sdf
Basic Properties
Compound ID
E3L064004
Internal ID
BDB064004
Molecular formula
C19H14N6OS
Molecular weight
374.429000
Exact mass
374.094980
XLogP
3.1218
TPSA
84.2000
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 5626.00000000 nM
1 activity record(s) imported
InChIKey
FFESRGFMLQEDRD-CHHVJCJISA-N
SMILES
Cn1ncc2cccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)c21
Aliases
BDBM50627549 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(1-methylindazol-7-yl)iminoimidazolidin-4-one (source_name) BDBM50627549 (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:BDBM50627549 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627549 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc2cccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064004/BDB064004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064004/BDB064004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064004/BDB064004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064004/BDB064004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064004/BDB064004.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:BDBM50627549 IC50 5626 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1