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BDBM50154344

E3L046942
Internal ID: BDB046942
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB046942/BDB046942.sdf
Basic Properties
Compound ID
E3L046942
Internal ID
BDB046942
Molecular formula
C12H9NO2S2
Molecular weight
263.343000
Exact mass
263.007471
XLogP
2.1103
TPSA
38.3300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
DMARRXYRWLAEFB-POHAHGRESA-N
SMILES
O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2
Aliases
BDBM50154344 (preferred) (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (source_name) BDBM50154344 (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:BDBM50154344 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154344 Open - 10.1016/j.ejmech.2016.02.017 PMID: 26896709
PubChem CID47298428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=S)S/C1=C\c1ccc2c(c1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046942/BDB046942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046942/BDB046942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046942/BDB046942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046942/BDB046942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046942/BDB046942.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:BDBM50154344 IC50 1000 nM Moderate DOI: 10.1016/j.ejmech.2016.02.017
PMID: 26896709 		1