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BDBM50259561

E3L050158
Internal ID: BDB050158
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050158/BDB050158.sdf
Basic Properties
Compound ID
E3L050158
Internal ID
BDB050158
Molecular formula
C20H23N5O3
Molecular weight
381.436000
Exact mass
381.180090
XLogP
2.4785
TPSA
99.8300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
YELPLVUUDHOICI-KRWDZBQOSA-N
SMILES
CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1
Aliases
BDBM50259561 (preferred) N-[3-[6-[acetyl-[(2S)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]phenyl]acetamide (source_name) BDBM50259561 (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:BDBM50259561 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259561 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137653000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)N(C(C)=O)c1ccc2ncc(-c3cccc(NC(C)=O)c3)n2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050158/BDB050158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050158/BDB050158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050158/BDB050158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050158/BDB050158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050158/BDB050158.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:BDBM50259561 IC50 120 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1