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BDBM50617302

E3L063403
Internal ID: BDB063403
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063403/BDB063403.sdf
Basic Properties
Compound ID
E3L063403
Internal ID
BDB063403
Molecular formula
C19H17ClFN7O2S
Molecular weight
461.910000
Exact mass
461.083700
XLogP
3.2153
TPSA
116.7600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WBFJDKLBAAHKIL-UHFFFAOYSA-N
SMILES
CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O
Aliases
BDBM50617302 (preferred) N-(3-(((2-(6-Chloro-7-fluoro-1H-benzo[d]imidazol-2-yl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)-N-methylmethanesulfonamide (source_name) BDBM50617302 (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:BDBM50617302 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50617302 Open - 10.1021/acs.jmedchem.2c01705 PMID: 36516476
PubChem CID162368309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1ncccc1CNc1ccnc(-c2nc3c(F)c(Cl)ccc3[nH]2)n1)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063403/BDB063403.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063403/BDB063403.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063403/BDB063403.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063403/BDB063403.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063403/BDB063403.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:BDBM50617302 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01705
PMID: 36516476 		1