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BDBM50469189

E3L057448
Internal ID: BDB057448
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057448/BDB057448.sdf
Basic Properties
Compound ID
E3L057448
Internal ID
BDB057448
Molecular formula
C26H32N8
Molecular weight
456.598000
Exact mass
456.274993
XLogP
4.6036
TPSA
106.0500
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
PRJNNPMIUGYOST-MEMLXQNLSA-N
SMILES
CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12
Aliases
BDBM50469189 (preferred) BDBM50469189 (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:BDBM50469189 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469189 Open - 10.1016/j.ejmech.2018.08.100 PMID: 30199702
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057448/BDB057448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057448/BDB057448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057448/BDB057448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057448/BDB057448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057448/BDB057448.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:BDBM50469189 IC50 120 nM Moderate DOI: 10.1016/j.ejmech.2018.08.100
PMID: 30199702 		1