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BDBM50259519

E3L050144
Internal ID: BDB050144
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050144/BDB050144.sdf
Basic Properties
Compound ID
E3L050144
Internal ID
BDB050144
Molecular formula
C12H8Cl2N4
Molecular weight
279.130000
Exact mass
278.012602
XLogP
3.2853
TPSA
56.2100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 19000.00000000 nM
1 activity record(s) imported
InChIKey
XDTSBZLQROEIPM-UHFFFAOYSA-N
SMILES
Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
Aliases
BDBM50259519 (preferred) 4-Chloro-2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)aniline (source_name) BDBM50259519 (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:BDBM50259519 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259519 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137643887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050144/BDB050144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050144/BDB050144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050144/BDB050144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050144/BDB050144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050144/BDB050144.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:BDBM50259519 IC50 19000 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1