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BDBM50627523

E3L063978
Internal ID: BDB063978
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063978/BDB063978.sdf
Basic Properties
Compound ID
E3L063978
Internal ID
BDB063978
Molecular formula
C19H17N5OS
Molecular weight
363.446000
Exact mass
363.115381
XLogP
2.4126
TPSA
92.4000
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
SJWUVVGOTOMGOH-UHFFFAOYSA-N
SMILES
NCC(NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1)c1ccccc1
Aliases
BDBM50627523 (preferred) 2-(2-Amino-1-phenylethyl)imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one (source_name) BDBM50627523 (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:BDBM50627523 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627523 Open - 10.7270/Q26M3C7H PMID: 37487467
PubChem CID176732627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC(NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063978/BDB063978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063978/BDB063978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063978/BDB063978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063978/BDB063978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063978/BDB063978.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:BDBM50627523 IC50 96 nM High DOI: 10.7270/Q26M3C7H
PMID: 37487467 		1