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Dyrk1A-IN-4

E3L061446
Internal ID: BDB061446
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB061446/BDB061446.sdf
Basic Properties
Compound ID
E3L061446
Internal ID
BDB061446
Molecular formula
C14H13F3N6
Molecular weight
322.294000
Exact mass
322.115379
XLogP
2.5284
TPSA
95.6400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
QHTJZFWEQYRYQE-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
Aliases
BDBM50583755 (preferred) Dyrk1A-IN-4 (source_name) BDBM50583755 (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:BDBM50583755 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50583755 Open - 10.1021/acs.jmedchem.1c00023; 10.7270/Q2X92GJT PMID: 33975430; 36876904
PubChem CID135335888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061446/BDB061446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061446/BDB061446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061446/BDB061446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061446/BDB061446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061446/BDB061446.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:BDBM50583755 IC50 6 nM Very high DOI: 10.1021/acs.jmedchem.1c00023
PMID: 33975430 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50583755 IC50 8.8 nM Very high DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1