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BDBM50631397

E3L064291
Internal ID: BDB064291
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064291/BDB064291.sdf
Basic Properties
Compound ID
E3L064291
Internal ID
BDB064291
Molecular formula
C18H22N4O2S
Molecular weight
358.467000
Exact mass
358.146347
XLogP
2.7737
TPSA
75.6100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
YOSRIYYLHDRWBY-ATDKOCKZSA-N
SMILES
COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1
Aliases
BDBM50631397 (preferred) (5Z)-5-(1,3-benzothiazol-5-ylmethylidene)-2-[(2R)-1-methoxy-4-methylpentan-2-yl]iminoimidazolidin-4-one (source_name) BDBM50631397 (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:BDBM50631397 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631397 Open - 10.1021/acs.jmedchem.3c01888 PMID: 38051674
PubChem CID172466066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3scnc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064291/BDB064291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064291/BDB064291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064291/BDB064291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064291/BDB064291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064291/BDB064291.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:BDBM50631397 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.3c01888
PMID: 38051674 		1