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BDBM50631314

E3L064273
Internal ID: BDB064273
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064273/BDB064273.sdf
Basic Properties
Compound ID
E3L064273
Internal ID
BDB064273
Molecular formula
C24H24FN7OS
Molecular weight
477.569000
Exact mass
477.174708
XLogP
4.1972
TPSA
87.1400
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
KCELNDUEEGORMO-UHFFFAOYSA-N
SMILES
CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
Aliases
BDBM50631314 (preferred) [6-[[4-(1,3-Benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (source_name) BDBM50631314 (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:BDBM50631314 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631314 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172440184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064273/BDB064273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064273/BDB064273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064273/BDB064273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064273/BDB064273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064273/BDB064273.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:BDBM50631314 IC50 44 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1