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BDBM50259569

E3L050160
Internal ID: BDB050160
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050160/BDB050160.sdf
Basic Properties
Compound ID
E3L050160
Internal ID
BDB050160
Molecular formula
C20H16ClN5O
Molecular weight
377.835000
Exact mass
377.104338
XLogP
4.7517
TPSA
71.3200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
AINKQRBPBUTJRM-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
Aliases
BDBM50259569 (preferred) N-[3-[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide (source_name) BDBM50259569 (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:BDBM50259569 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259569 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137640934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050160/BDB050160.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050160/BDB050160.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050160/BDB050160.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050160/BDB050160.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050160/BDB050160.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:BDBM50259569 IC50 110 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1