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BDBM50602863

E3L062510
Internal ID: BDB062510
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062510/BDB062510.sdf
Basic Properties
Compound ID
E3L062510
Internal ID
BDB062510
Molecular formula
C19H18N6S
Molecular weight
362.462000
Exact mass
362.131366
XLogP
4.6475
TPSA
78.5200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 4728.00000000 nM
1 activity record(s) imported
InChIKey
TVUWQDLBEOZVOU-UHFFFAOYSA-N
SMILES
c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
Aliases
BDBM50602863 (preferred) BDBM50602863 (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:BDBM50602863 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602863 Open - 10.7270/Q2X92GJT PMID: 36876904
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062510/BDB062510.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062510/BDB062510.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062510/BDB062510.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062510/BDB062510.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062510/BDB062510.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:BDBM50602863 IC50 4728 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1