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BDBM50259416

E3L050086
Internal ID: BDB050086
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050086/BDB050086.sdf
Basic Properties
Compound ID
E3L050086
Internal ID
BDB050086
Molecular formula
C17H20N4OS
Molecular weight
328.441000
Exact mass
328.135782
XLogP
3.3010
TPSA
62.4500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
LZRHAZRGHSSHLR-ZDUSSCGKSA-N
SMILES
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1
Aliases
BDBM50259416 (preferred) (2S)-2-[[3-(3-methylsulfanylphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (source_name) BDBM50259416 (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:BDBM50259416 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259416 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137643721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(SC)c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050086/BDB050086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050086/BDB050086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050086/BDB050086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050086/BDB050086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050086/BDB050086.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:BDBM50259416 IC50 120 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1