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BDBM50259408

E3L050078
Internal ID: BDB050078
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050078/BDB050078.sdf
Basic Properties
Compound ID
E3L050078
Internal ID
BDB050078
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
3.0604
TPSA
78.2400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
HMMICWRUNSZYCJ-AWEZNQCLSA-N
SMILES
CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
Aliases
BDBM50259408 (preferred) (2S)-2-[[3-(1H-indol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (source_name) BDBM50259408 (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:BDBM50259408 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259408 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137644498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)Nc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050078/BDB050078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050078/BDB050078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050078/BDB050078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050078/BDB050078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050078/BDB050078.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:BDBM50259408 IC50 380 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1