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BDBM50379528

E3L054498
Internal ID: BDB054498
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054498/BDB054498.sdf
Basic Properties
Compound ID
E3L054498
Internal ID
BDB054498
Molecular formula
C17H22N4O2S
Molecular weight
346.456000
Exact mass
346.146347
XLogP
2.6083
TPSA
90.0100
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RIYODNJHOSJJLJ-UHFFFAOYSA-N
SMILES
Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12
Aliases
BDBM50379528 (preferred) N-[9-(4-aminobutyl)-1-methylpyrido[3,4-b]indol-7-yl]methanesulfonamide (source_name) BDBM50379528 (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:BDBM50379528 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379528 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID54575716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCCN)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054498/BDB054498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054498/BDB054498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054498/BDB054498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054498/BDB054498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054498/BDB054498.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:BDBM50379528 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1