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BDBM50259571

E3L050162
Internal ID: BDB050162
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB050162/BDB050162.sdf
Basic Properties
Compound ID
E3L050162
Internal ID
BDB050162
Molecular formula
C21H27N5O2
Molecular weight
381.480000
Exact mass
381.216475
XLogP
2.7689
TPSA
95.0400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
SZOYOCHRMSEEMG-HFRLZFEPSA-N
SMILES
CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1
Aliases
BDBM50259571 (preferred) BDBM50259571 (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:BDBM50259571 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259571 Open - 10.1016/j.ejmech.2016.09.064 PMID: 27721154
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@H](CC)CO)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050162/BDB050162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050162/BDB050162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050162/BDB050162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050162/BDB050162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050162/BDB050162.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:BDBM50259571 IC50 380 nM Moderate DOI: 10.1016/j.ejmech.2016.09.064
PMID: 27721154 		1