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Pik-75

E3L000756
Internal ID: BDB000756
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000756/BDB000756.sdf
Basic Properties
Compound ID
E3L000756
Internal ID
BDB000756
Molecular formula
C16H14BrN5O4S
Molecular weight
452.290000
Exact mass
450.994987
XLogP
2.9680
TPSA
110.1800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 118.00000000 nM
1 activity record(s) imported
InChIKey
QTHCAAFKVUWAFI-DJKKODMXSA-N
SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
Aliases
BDBM25036 (preferred) Pik-75 (source_name) BDBM25036 (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:BDBM25036 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25036 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID10275789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000756/BDB000756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000756/BDB000756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000756/BDB000756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000756/BDB000756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000756/BDB000756.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:BDBM25036 IC50 118 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1