< Back to small molecule database

BDBM50434353

E3L055963
Internal ID: BDB055963
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB055963/BDB055963.sdf
Basic Properties
Compound ID
E3L055963
Internal ID
BDB055963
Molecular formula
C17H11Cl2N5OS
Molecular weight
404.282000
Exact mass
403.006136
XLogP
5.2617
TPSA
83.7800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
QSGKPYRFWJINEH-UHFFFAOYSA-N
SMILES
COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1
Aliases
BDBM50434353 (preferred) Methyl 9-(2,4-dichloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (source_name) BDBM50434353 (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:BDBM50434353 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434353 Open - 10.1021/acs.jmedchem.6b01083; 10.7270/Q2M90DP7; 10.1021/acs.jmedchem.3c01626 PMID: 27766861; 34742016; 38033250
PubChem CID71529610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055963/BDB055963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055963/BDB055963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055963/BDB055963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055963/BDB055963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055963/BDB055963.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:BDBM50434353 IC50 11 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50434353 IC50 11 nM High DOI: 10.1021/acs.jmedchem.6b01083
PMID: 27766861 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50434353 IC50 11 nM High DOI: 10.7270/Q2M90DP7
PMID: 34742016 		1