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BDBM50426318

E3L055641
Internal ID: BDB055641
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055641/BDB055641.sdf
Basic Properties
Compound ID
E3L055641
Internal ID
BDB055641
Molecular formula
C19H14BrN3O4
Molecular weight
428.242000
Exact mass
427.016768
XLogP
4.2232
TPSA
91.8300
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XMEYZZHYTYIPQK-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc2[nH]c(C3C(=O)N(C)c4c(Br)cccc43)c(N=O)c2c1
Aliases
BDBM50426318 (preferred) methyl 2-(7-bromo-1-methyl-2-oxo-3H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylate (source_name) BDBM50426318 (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:BDBM50426318 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426318 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900276 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)N(C)c4c(Br)cccc43)c(N=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055641/BDB055641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055641/BDB055641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055641/BDB055641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055641/BDB055641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055641/BDB055641.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:BDBM50426318 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1