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BDBM50631316

E3L064275
Internal ID: BDB064275
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064275/BDB064275.sdf
Basic Properties
Compound ID
E3L064275
Internal ID
BDB064275
Molecular formula
C25H22FN7O2S
Molecular weight
503.563000
Exact mass
503.153972
XLogP
3.7254
TPSA
104.2100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
PEAYUFUHMWVVOJ-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1
Aliases
BDBM50631316 (preferred) [4-[6-[[4-(1,3-Benzothiazol-6-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone (source_name) BDBM50631316 (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:BDBM50631316 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631316 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172449664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncsc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064275/BDB064275.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064275/BDB064275.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064275/BDB064275.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064275/BDB064275.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064275/BDB064275.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:BDBM50631316 IC50 40 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1