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BDBM50379527

E3L054497
Internal ID: BDB054497
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054497/BDB054497.sdf
Basic Properties
Compound ID
E3L054497
Internal ID
BDB054497
Molecular formula
C16H18FN3
Molecular weight
271.339000
Exact mass
271.148476
XLogP
3.3759
TPSA
43.8400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NPWLNSLBUISHMA-UHFFFAOYSA-N
SMILES
Cc1nccc2c3ccc(F)cc3n(CCCCN)c12
Aliases
BDBM50379527 (preferred) 4-(7-Fluoro-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine (source_name) BDBM50379527 (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:BDBM50379527 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379527 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID54575649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nccc2c3ccc(F)cc3n(CCCCN)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054497/BDB054497.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054497/BDB054497.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054497/BDB054497.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054497/BDB054497.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054497/BDB054497.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:BDBM50379527 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1