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BDBM50631327

E3L064286
Internal ID: BDB064286
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064286/BDB064286.sdf
Basic Properties
Compound ID
E3L064286
Internal ID
BDB064286
Molecular formula
C25H26FN7OS
Molecular weight
491.596000
Exact mass
491.190358
XLogP
4.5056
TPSA
87.1400
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 147.00000000 nM
1 activity record(s) imported
InChIKey
YUGZUNFSIFXZSF-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1
Aliases
BDBM50631327 (preferred) [6-[[5-Fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (source_name) BDBM50631327 (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:BDBM50631327 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631327 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172450906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064286/BDB064286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064286/BDB064286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064286/BDB064286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064286/BDB064286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064286/BDB064286.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:BDBM50631327 IC50 147 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1