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BDBM50627376

E3L063831
Internal ID: BDB063831
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063831/BDB063831.sdf
Basic Properties
Compound ID
E3L063831
Internal ID
BDB063831
Molecular formula
C18H21N3O3
Molecular weight
327.384000
Exact mass
327.158292
XLogP
2.5544
TPSA
71.9500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 5076.00000000 nM
1 activity record(s) imported
InChIKey
ZUADZDBGZDSSAB-ZROIWOOFSA-N
SMILES
O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
Aliases
BDBM50627376 (preferred) (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-cycloheptyliminoimidazolidin-4-one (source_name) BDBM50627376 (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:BDBM50627376 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627376 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID172449235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063831/BDB063831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063831/BDB063831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063831/BDB063831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063831/BDB063831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063831/BDB063831.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:BDBM50627376 IC50 5076 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1