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BDBM50259359

E3L050069
Internal ID: BDB050069
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050069/BDB050069.sdf
Basic Properties
Compound ID
E3L050069
Internal ID
BDB050069
Molecular formula
C15H9ClF3N3
Molecular weight
323.705000
Exact mass
323.043710
XLogP
4.5719
TPSA
30.1900
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
SOIYEAXWSCNVLD-SNAWJCMRSA-N
SMILES
FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1
Aliases
BDBM50259359 (preferred) 6-chloro-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]imidazo[1,2-b]pyridazine (source_name) BDBM50259359 (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:BDBM50259359 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259359 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137661315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(/C=C/c2cnc3ccc(Cl)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050069/BDB050069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050069/BDB050069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050069/BDB050069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050069/BDB050069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050069/BDB050069.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:BDBM50259359 IC50 7100 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1