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Srpkin-1

E3L058526
Internal ID: BDB058526
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB058526/BDB058526.sdf
Basic Properties
Compound ID
E3L058526
Internal ID
BDB058526
Molecular formula
C27H21FN2O3S
Molecular weight
472.541000
Exact mass
472.125692
XLogP
5.7975
TPSA
90.7900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5720.00000000 nM
1 activity record(s) imported
InChIKey
TWKWEBMGDALHPN-UHFFFAOYSA-N
SMILES
CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Aliases
BDBM50512854 (preferred) Srpkin-1 (source_name) BDBM50512854 (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:BDBM50512854 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512854 Open - 10.1021/acs.jmedchem.2c01705 PMID: 36516476
PubChem CID135324340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058526/BDB058526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058526/BDB058526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058526/BDB058526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058526/BDB058526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058526/BDB058526.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:BDBM50512854 IC50 5720 nM Low DOI: 10.1021/acs.jmedchem.2c01705
PMID: 36516476 		1