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BDBM385170

E3L017317
Internal ID: BDB017317
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB017317/BDB017317.sdf
Basic Properties
Compound ID
E3L017317
Internal ID
BDB017317
Molecular formula
C20H23N5O3S
Molecular weight
413.503000
Exact mass
413.152161
XLogP
2.2454
TPSA
97.1900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
GXCOUFPTCZUTEE-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1
Aliases
BDBM385170 (preferred) N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-methylsulfonylpiperidine-4-carboxamide (source_name) BDBM385170 (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:BDBM385170 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM385170 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID132056097 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017317/BDB017317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017317/BDB017317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017317/BDB017317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017317/BDB017317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017317/BDB017317.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:BDBM385170 IC50 37 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1