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Nni-351

E3L063155
Internal ID: BDB063155
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063155/BDB063155.sdf
Basic Properties
Compound ID
E3L063155
Internal ID
BDB063155
Molecular formula
C24H24FN5OS
Molecular weight
449.555000
Exact mass
449.168560
XLogP
4.5534
TPSA
64.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RQXUPDSAFGWKMO-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
Aliases
BDBM50613094 (preferred) Nni-351 (source_name) BDBM50613094 (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:BDBM50613094 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613094 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID16661882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063155/BDB063155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063155/BDB063155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063155/BDB063155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063155/BDB063155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063155/BDB063155.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:BDBM50613094 IC50 >10000 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1