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BDBM50443641

E3L056435
Internal ID: BDB056435
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056435/BDB056435.sdf
Basic Properties
Compound ID
E3L056435
Internal ID
BDB056435
Molecular formula
C16H13N3O
Molecular weight
263.300000
Exact mass
263.105862
XLogP
2.6254
TPSA
53.4900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PBNKEANYJCQEQI-UHFFFAOYSA-N
SMILES
O=C1NC(Nc2ccccc2)=NC1=Cc1ccccc1
Aliases
BDBM50443641 (preferred) BDBM50443641 (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:BDBM50443641 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443641 Open - 10.1016/j.ejmech.2013.01.035 PMID: 23454515
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(Nc2ccccc2)=NC1=Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056435/BDB056435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056435/BDB056435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056435/BDB056435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056435/BDB056435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056435/BDB056435.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:BDBM50443641 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2013.01.035
PMID: 23454515 		1