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3-(2,7-Dimethoxyacridin-9-ylthio)propan-1-amine

E3L055276
Internal ID: BDB055276
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055276/BDB055276.sdf
Basic Properties
Compound ID
E3L055276
Internal ID
BDB055276
Molecular formula
C18H20N2O2S
Molecular weight
328.437000
Exact mass
328.124549
XLogP
3.8461
TPSA
57.3700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
ZFOMCSNUEHMROO-UHFFFAOYSA-N
SMILES
COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1
Aliases
BDBM50407809 (preferred) 3-(2,7-Dimethoxyacridin-9-ylthio)propan-1-amine (source_name) BDBM50407809 (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:BDBM50407809 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50407809 Open - 10.7270/Q2FB5754; 10.7270/Q2X92GJT; 10.1021/acs.jmedchem.3c01626 PMID: 33650861; 36876904; 38033250
PubChem CID53390843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055276/BDB055276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055276/BDB055276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055276/BDB055276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055276/BDB055276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055276/BDB055276.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:BDBM50407809 IC50 13 nM High DOI: 10.7270/Q2FB5754
PMID: 33650861 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50407809 IC50 18 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50407809 IC50 13 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1