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BDBM50259570

E3L050161
Internal ID: BDB050161
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050161/BDB050161.sdf
Basic Properties
Compound ID
E3L050161
Internal ID
BDB050161
Molecular formula
C22H20N6O2
Molecular weight
400.442000
Exact mass
400.164774
XLogP
4.0567
TPSA
100.4200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
WEQRXDXDFLBIDK-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
Aliases
BDBM50259570 (preferred) N-[3-[6-(3-acetamidoanilino)imidazo[1,2-b]pyridazin-3-yl]phenyl]acetamide (source_name) BDBM50259570 (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:BDBM50259570 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259570 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137656868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050161/BDB050161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050161/BDB050161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050161/BDB050161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050161/BDB050161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050161/BDB050161.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:BDBM50259570 IC50 40 nM High DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1