< Back to small molecule database

BDBM50631313

E3L064272
Internal ID: BDB064272
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064272/BDB064272.sdf
Basic Properties
Compound ID
E3L064272
Internal ID
BDB064272
Molecular formula
C22H22FN7O2S2
Molecular weight
499.597000
Exact mass
499.126043
XLogP
3.1082
TPSA
104.2100
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 494.00000000 nM
1 activity record(s) imported
InChIKey
ADHOUZILRSSSHQ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
Aliases
BDBM50631313 (preferred) 4-(1,3-benzothiazol-6-yl)-5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (source_name) BDBM50631313 (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:BDBM50631313 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631313 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064272/BDB064272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064272/BDB064272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064272/BDB064272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064272/BDB064272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064272/BDB064272.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:BDBM50631313 IC50 494 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1