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BDBM50585046

E3L061693
Internal ID: BDB061693
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061693/BDB061693.sdf
Basic Properties
Compound ID
E3L061693
Internal ID
BDB061693
Molecular formula
C22H18F4N8O
Molecular weight
486.433000
Exact mass
486.153970
XLogP
3.6087
TPSA
108.4200
HBA / HBD
5 / 1
Rotatable bonds
0
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1095.00000000 nM
1 activity record(s) imported
InChIKey
YVQOYBIBWBAHKH-UHFFFAOYSA-N
SMILES
CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
Aliases
BDBM50585046 (preferred) BDBM50585046 (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:BDBM50585046 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50585046 Open - 10.7270/Q2X92GJT PMID: 36876904
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]c(F)c(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061693/BDB061693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061693/BDB061693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061693/BDB061693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061693/BDB061693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061693/BDB061693.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:BDBM50585046 IC50 1095 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1