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Dyrk1A-IN-3

E3L060014
Internal ID: BDB060014
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB060014/BDB060014.sdf
Basic Properties
Compound ID
E3L060014
Internal ID
BDB060014
Molecular formula
C18H16N6
Molecular weight
316.368000
Exact mass
316.143645
XLogP
3.2626
TPSA
59.2100
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XOBINHQHMGZFDI-UHFFFAOYSA-N
SMILES
Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1
Aliases
BDBM50543394 (preferred) Dyrk1A-IN-3 (source_name) BDBM50543394 (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:BDBM50543394 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543394 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID156011155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(N(C)c2nccc(-c3cnn4ncccc34)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060014/BDB060014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060014/BDB060014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060014/BDB060014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060014/BDB060014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060014/BDB060014.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:BDBM50543394 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1