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BDBM50347772

E3L053445
Internal ID: BDB053445
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053445/BDB053445.sdf
Basic Properties
Compound ID
E3L053445
Internal ID
BDB053445
Molecular formula
C18H22N4O4
Molecular weight
358.398000
Exact mass
358.164105
XLogP
0.5060
TPSA
75.6300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
XWMJILWGGGHVMC-UHFFFAOYSA-N
SMILES
CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1NCCN1CCOCC1
Aliases
BDBM50347772 (preferred) BDBM50347772 (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:BDBM50347772 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347772 Open - 10.1021/jm200274d PMID: 21615147
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N=C1NCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053445/BDB053445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053445/BDB053445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053445/BDB053445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053445/BDB053445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053445/BDB053445.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:BDBM50347772 IC50 1600 nM Low DOI: 10.1021/jm200274d
PMID: 21615147 		1