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BDBM50627578

E3L064033
Internal ID: BDB064033
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064033/BDB064033.sdf
Basic Properties
Compound ID
E3L064033
Internal ID
BDB064033
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 189.00000000 nM
1 activity record(s) imported
InChIKey
LXQXBEIFOYAXOP-WDZFZDKYSA-N
SMILES
CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
Aliases
BDBM50627578 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(3-methyl-2-oxopyrrolidin-3-yl)iminoimidazolidin-4-one (source_name) BDBM50627578 (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:BDBM50627578 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627578 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064033/BDB064033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064033/BDB064033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064033/BDB064033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064033/BDB064033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064033/BDB064033.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:BDBM50627578 IC50 189 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1