< Back to small molecule database

BDBM50426307

E3L055631
Internal ID: BDB055631
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055631/BDB055631.sdf
Basic Properties
Compound ID
E3L055631
Internal ID
BDB055631
Molecular formula
C18H8F3N3O2
Molecular weight
355.275000
Exact mass
355.056861
XLogP
3.5487
TPSA
81.9900
HBA / HBD
4 / 2
Rotatable bonds
0
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KFSROFNHUIHUCE-SQFISAMPSA-N
SMILES
N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
Aliases
BDBM50426307 (preferred) BDBM50426307 (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:BDBM50426307 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426307 Open - 10.1021/ml300207a PMID: 23336033
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055631/BDB055631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055631/BDB055631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055631/BDB055631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055631/BDB055631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055631/BDB055631.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:BDBM50426307 IC50 >10000 nM Low DOI: 10.1021/ml300207a
PMID: 23336033 		1