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BDBM50631329

E3L064288
Internal ID: BDB064288
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064288/BDB064288.sdf
Basic Properties
Compound ID
E3L064288
Internal ID
BDB064288
Molecular formula
C26H24FN7O2S
Molecular weight
517.590000
Exact mass
517.169622
XLogP
4.0338
TPSA
104.2100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
KQPSQPDNBDJIIQ-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)C6CC6)CC5)cn4)ncc3F)cc2s1
Aliases
BDBM50631329 (preferred) Cyclopropyl-[4-[6-[[5-fluoro-4-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]methanone (source_name) BDBM50631329 (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:BDBM50631329 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631329 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172457402 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(=O)C6CC6)CC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064288/BDB064288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064288/BDB064288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064288/BDB064288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064288/BDB064288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064288/BDB064288.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:BDBM50631329 IC50 58 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1