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BDBM50347775

E3L053447
Internal ID: BDB053447
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053447/BDB053447.sdf
Basic Properties
Compound ID
E3L053447
Internal ID
BDB053447
Molecular formula
C16H15N3O6
Molecular weight
345.311000
Exact mass
345.096085
XLogP
0.2635
TPSA
106.5300
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
WTULRBFXIGDPPX-POHAHGRESA-N
SMILES
CCOC(=O)C(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
Aliases
BDBM50347775 (preferred) ethyl 2-[[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-5-oxoimidazol-2-yl]amino]-2-oxoacetate (source_name) BDBM50347775 (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:BDBM50347775 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347775 Open - 10.1021/jm200274d PMID: 21615147
PubChem CID53308974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053447/BDB053447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053447/BDB053447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053447/BDB053447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053447/BDB053447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053447/BDB053447.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:BDBM50347775 IC50 6500 nM Low DOI: 10.1021/jm200274d
PMID: 21615147 		1