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BDBM50631312

E3L064271
Internal ID: BDB064271
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064271/BDB064271.sdf
Basic Properties
Compound ID
E3L064271
Internal ID
BDB064271
Molecular formula
C30H31FN8O2S
Molecular weight
586.697000
Exact mass
586.227471
XLogP
5.0799
TPSA
116.2400
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 128.00000000 nM
1 activity record(s) imported
InChIKey
BEENQEYBRIAPID-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1
Aliases
BDBM50631312 (preferred) [4-[6-[[4-[2-(Cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone (source_name) BDBM50631312 (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:BDBM50631312 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631312 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172455611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCN(C(=O)C2CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064271/BDB064271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064271/BDB064271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064271/BDB064271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064271/BDB064271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064271/BDB064271.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:BDBM50631312 IC50 128 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1