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BDBM50631320

E3L064279
Internal ID: BDB064279
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064279/BDB064279.sdf
Basic Properties
Compound ID
E3L064279
Internal ID
BDB064279
Molecular formula
C22H21N7OS
Molecular weight
431.525000
Exact mass
431.152829
XLogP
3.2457
TPSA
95.9300
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2107.00000000 nM
1 activity record(s) imported
InChIKey
CPFCFLLHZMLZMN-UHFFFAOYSA-N
SMILES
Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM50631320 (preferred) [6-[[4-(1,3-Benzothiazol-6-yl)-5-methylpyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (source_name) BDBM50631320 (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:BDBM50631320 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631320 Open - 10.7270/Q24F1W65 PMID: 38033250
PubChem CID172463049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064279/BDB064279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064279/BDB064279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064279/BDB064279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064279/BDB064279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064279/BDB064279.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:BDBM50631320 IC50 2107 nM Low DOI: 10.7270/Q24F1W65
PMID: 38033250 		1