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BDBM50105912

E3L045838
Internal ID: BDB045838
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB045838/BDB045838.sdf
Basic Properties
Compound ID
E3L045838
Internal ID
BDB045838
Molecular formula
C17H16BrN5O2
Molecular weight
402.252000
Exact mass
401.048737
XLogP
2.7433
TPSA
86.2700
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
PTQHCVXFSMUUIH-UHFFFAOYSA-N
SMILES
Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccc(Br)cc23)n1
Aliases
BDBM50105912 (preferred) [3-(2-Aminopyrimidin-4-yl)-5-bromoindol-1-yl]-morpholin-4-ylmethanone (source_name) BDBM50105912 (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:BDBM50105912 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50105912 Open - 10.1016/j.bmcl.2015.05.034 PMID: 26048785
PubChem CID76314850 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccc(Br)cc23)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045838/BDB045838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045838/BDB045838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045838/BDB045838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045838/BDB045838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045838/BDB045838.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:BDBM50105912 IC50 1400 nM Low DOI: 10.1016/j.bmcl.2015.05.034
PMID: 26048785 		1