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BDBM50631319

E3L064278
Internal ID: BDB064278
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064278/BDB064278.sdf
Basic Properties
Compound ID
E3L064278
Internal ID
BDB064278
Molecular formula
C25H27N7OS
Molecular weight
473.606000
Exact mass
473.199779
XLogP
4.3665
TPSA
87.1400
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1723.00000000 nM
1 activity record(s) imported
InChIKey
AQYWGOBAZMIZKY-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM50631319 (preferred) [6-[[4-(1,3-Benzothiazol-6-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (source_name) BDBM50631319 (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:BDBM50631319 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631319 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172456176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064278/BDB064278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064278/BDB064278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064278/BDB064278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064278/BDB064278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064278/BDB064278.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:BDBM50631319 IC50 1723 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1