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DYRK1A inhibitor ZJCK-6-46

E3L065016
Internal ID: BDB065016
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB065016/BDB065016.sdf
Basic Properties
Compound ID
E3L065016
Internal ID
BDB065016
Molecular formula
C24H21N5O
Molecular weight
395.466000
Exact mass
395.174610
XLogP
4.6270
TPSA
86.7200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
MNVPCONHWCXDES-JOCHJYFZSA-N
SMILES
Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
Aliases
BDBM50645374 (preferred) DYRK1A inhibitor ZJCK-6-46 (source_name) BDBM50645374 (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:BDBM50645374 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645374 Open - 10.7270/Q2CZ3CT4 PMID: 39041662
PubChem CID172966214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065016/BDB065016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065016/BDB065016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065016/BDB065016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065016/BDB065016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065016/BDB065016.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:BDBM50645374 IC50 14 nM High DOI: 10.7270/Q2CZ3CT4
PMID: 39041662 		1