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BDBM50154342

E3L046940
Internal ID: BDB046940
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046940/BDB046940.sdf
Basic Properties
Compound ID
E3L046940
Internal ID
BDB046940
Molecular formula
C13H8N2OS2
Molecular weight
272.354000
Exact mass
272.007805
XLogP
2.7236
TPSA
41.9900
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
ZFGAUFCQRUSRCF-XFFZJAGNSA-N
SMILES
O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1
Aliases
BDBM50154342 (preferred) 5-[1-Quinolin-6-yl-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one (source_name) BDBM50154342 (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:BDBM50154342 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154342 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID11666231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=S)S/C1=C\c1ccc2ncccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046940/BDB046940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046940/BDB046940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046940/BDB046940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046940/BDB046940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046940/BDB046940.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:BDBM50154342 IC50 60 nM High DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1