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BDBM50627577

E3L064032
Internal ID: BDB064032
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064032/BDB064032.sdf
Basic Properties
Compound ID
E3L064032
Internal ID
BDB064032
Molecular formula
C17H17N5O2S
Molecular weight
355.423000
Exact mass
355.110296
XLogP
1.2372
TPSA
95.4800
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 854.00000000 nM
1 activity record(s) imported
InChIKey
AYTIPFHOSNFHGV-WZUFQYTHSA-N
SMILES
CC1(C)CNC(=O)C1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
Aliases
BDBM50627577 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(4,4-dimethyl-2-oxopyrrolidin-3-yl)iminoimidazolidin-4-one (source_name) BDBM50627577 (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:BDBM50627577 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627577 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CNC(=O)C1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064032/BDB064032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064032/BDB064032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064032/BDB064032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064032/BDB064032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064032/BDB064032.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:BDBM50627577 IC50 854 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1