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BDBM50259407

E3L050077
Internal ID: BDB050077
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050077/BDB050077.sdf
Basic Properties
Compound ID
E3L050077
Internal ID
BDB050077
Molecular formula
C13H7ClF3N3
Molecular weight
297.667000
Exact mass
297.028060
XLogP
4.0685
TPSA
30.1900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 8600.00000000 nM
1 activity record(s) imported
InChIKey
RUXUZBIASAPEFP-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1
Aliases
BDBM50259407 (preferred) 6-Chloro-3-(4-(trifluoromethyl)phenyl)imidazo[1,2-b]pyridazine (source_name) BDBM50259407 (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:BDBM50259407 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259407 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID89429109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050077/BDB050077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050077/BDB050077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050077/BDB050077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050077/BDB050077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050077/BDB050077.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:BDBM50259407 IC50 8600 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1