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BDBM50259588

E3L050166
Internal ID: BDB050166
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050166/BDB050166.sdf
Basic Properties
Compound ID
E3L050166
Internal ID
BDB050166
Molecular formula
C21H27N5O3
Molecular weight
397.479000
Exact mass
397.211390
XLogP
2.0798
TPSA
111.7800
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
KCXBBJNHGRCSQQ-SJORKVTESA-N
SMILES
CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
Aliases
BDBM50259588 (preferred) N-[(2S)-1-hydroxybutan-2-yl]-3-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzamide (source_name) BDBM50259588 (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:BDBM50259588 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259588 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
PubChem CID137651538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050166/BDB050166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050166/BDB050166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050166/BDB050166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050166/BDB050166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050166/BDB050166.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:BDBM50259588 IC50 3900 nM Low DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1