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Findy

E3L057331
Internal ID: BDB057331
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB057331/BDB057331.sdf
Basic Properties
Compound ID
E3L057331
Internal ID
BDB057331
Molecular formula
C16H17NO2S2Si
Molecular weight
347.537000
Exact mass
347.046997
XLogP
3.4129
TPSA
38.3300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 2
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
JHFDWHHUUUMRLK-UVTDQMKNSA-N
SMILES
COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C
Aliases
BDBM50466857 (preferred) Findy (source_name) BDBM50466857 (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:BDBM50466857 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466857 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID72700319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057331/BDB057331.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057331/BDB057331.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057331/BDB057331.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057331/BDB057331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057331/BDB057331.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:BDBM50466857 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1