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BDBM50259562

E3L050159
Internal ID: BDB050159
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050159/BDB050159.sdf
Basic Properties
Compound ID
E3L050159
Internal ID
BDB050159
Molecular formula
C16H12F3N3O
Molecular weight
319.286000
Exact mass
319.093247
XLogP
3.9271
TPSA
39.4200
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JNNGGJDFTJICDZ-AATRIKPKSA-N
SMILES
COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
Aliases
BDBM50259562 (preferred) 6-methoxy-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]imidazo[1,2-b]pyridazine (source_name) BDBM50259562 (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:BDBM50259562 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259562 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137644974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050159/BDB050159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050159/BDB050159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050159/BDB050159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050159/BDB050159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050159/BDB050159.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:BDBM50259562 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1