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BDBM50631424

E3L064294
Internal ID: BDB064294
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064294/BDB064294.sdf
Basic Properties
Compound ID
E3L064294
Internal ID
BDB064294
Molecular formula
C20H26N4O2S
Molecular weight
386.521000
Exact mass
386.177647
XLogP
3.5060
TPSA
66.8200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 165.00000000 nM
1 activity record(s) imported
InChIKey
ZHTZVZJNJGCSJO-GESOSKEOSA-N
SMILES
CCN1C(=O)/C(=C/c2ccc3ncsc3c2)N=C1N[C@@H](COC)CC(C)C
Aliases
BDBM50631424 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-3-ethyl-2-[(2R)-1-methoxy-4-methylpentan-2-yl]iminoimidazolidin-4-one (source_name) BDBM50631424 (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:BDBM50631424 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631424 Open - 10.1021/acs.jmedchem.3c01888 PMID: 38051674
PubChem CID168239304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)/C(=C/c2ccc3ncsc3c2)N=C1N[C@@H](COC)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064294/BDB064294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064294/BDB064294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064294/BDB064294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064294/BDB064294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064294/BDB064294.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:BDBM50631424 IC50 165 nM Moderate DOI: 10.1021/acs.jmedchem.3c01888
PMID: 38051674 		1