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BDBM50426319

E3L055642
Internal ID: BDB055642
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055642/BDB055642.sdf
Basic Properties
Compound ID
E3L055642
Internal ID
BDB055642
Molecular formula
C18H10F3N7O2
Molecular weight
413.319000
Exact mass
413.084807
XLogP
3.8487
TPSA
128.7800
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
IXRJKNXPONACSK-UHFFFAOYSA-N
SMILES
O=Nc1c(C2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2ccc(-c3nnn[nH]3)cc12
Aliases
BDBM50426319 (preferred) 3-[3-nitroso-5-(2H-tetrazol-5-yl)-1H-indol-2-yl]-7-(trifluoromethyl)-1,3-dihydroindol-2-one (source_name) BDBM50426319 (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:BDBM50426319 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426319 Open - 10.1021/ml300207a PMID: 23336033
PubChem CID91900277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1c(C2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2ccc(-c3nnn[nH]3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055642/BDB055642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055642/BDB055642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055642/BDB055642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055642/BDB055642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055642/BDB055642.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:BDBM50426319 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1