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BDBM50259523

E3L050147
Internal ID: BDB050147
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050147/BDB050147.sdf
Basic Properties
Compound ID
E3L050147
Internal ID
BDB050147
Molecular formula
C17H17F3N4O
Molecular weight
350.344000
Exact mass
350.135446
XLogP
3.5979
TPSA
62.4500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 780.00000000 nM
1 activity record(s) imported
InChIKey
IZURDRXMCYDUFB-ZDUSSCGKSA-N
SMILES
CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1
Aliases
BDBM50259523 (preferred) (2S)-2-[[3-[4-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (source_name) BDBM50259523 (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:BDBM50259523 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259523 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137658150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)Nc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050147/BDB050147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050147/BDB050147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050147/BDB050147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050147/BDB050147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050147/BDB050147.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:BDBM50259523 IC50 780 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1