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BDBM50379520

E3L054490
Internal ID: BDB054490
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054490/BDB054490.sdf
Basic Properties
Compound ID
E3L054490
Internal ID
BDB054490
Molecular formula
C19H25N3O
Molecular weight
311.429000
Exact mass
311.199762
XLogP
3.8483
TPSA
30.2900
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VHNUNRTXGXLCOB-UHFFFAOYSA-N
SMILES
COc1ccc2c3ccnc(C)c3n(CCCCN(C)C)c2c1
Aliases
BDBM50379520 (preferred) 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)-N,N-dimethylbutan-1-amine (source_name) BDBM50379520 (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:BDBM50379520 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379520 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID54575718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c3ccnc(C)c3n(CCCCN(C)C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054490/BDB054490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054490/BDB054490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054490/BDB054490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054490/BDB054490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054490/BDB054490.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:BDBM50379520 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1