< Back to small molecule database

BDBM50259559

E3L050156
Internal ID: BDB050156
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050156/BDB050156.sdf
Basic Properties
Compound ID
E3L050156
Internal ID
BDB050156
Molecular formula
C18H20ClN5O
Molecular weight
357.845000
Exact mass
357.135638
XLogP
2.1640
TPSA
56.9000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
GVANUSPDJMCBIK-UHFFFAOYSA-N
SMILES
OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
Aliases
BDBM50259559 (preferred) 2-[4-[3-(3-Chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanol (source_name) BDBM50259559 (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:BDBM50259559 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259559 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137639514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050156/BDB050156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050156/BDB050156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050156/BDB050156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050156/BDB050156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050156/BDB050156.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:BDBM50259559 IC50 440 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1