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BDBM50426312

E3L055635
Internal ID: BDB055635
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055635/BDB055635.sdf
Basic Properties
Compound ID
E3L055635
Internal ID
BDB055635
Molecular formula
C18H13N3O4
Molecular weight
335.319000
Exact mass
335.090606
XLogP
3.4364
TPSA
100.6200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
YKNBZWQTFVBMQX-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc2[nH]c(C3C(=O)Nc4ccccc43)c(N=O)c2c1
Aliases
BDBM50426312 (preferred) methyl 3-nitroso-2-(2-oxo-1,3-dihydroindol-3-yl)-1H-indole-5-carboxylate (source_name) BDBM50426312 (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:BDBM50426312 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426312 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc2[nH]c(C3C(=O)Nc4ccccc43)c(N=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055635/BDB055635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055635/BDB055635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055635/BDB055635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055635/BDB055635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055635/BDB055635.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:BDBM50426312 IC50 >1000 nM Moderate DOI: 10.1021/ml300207a
PMID: 23336033 		1