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BDBM50379519

E3L054489
Internal ID: BDB054489
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054489/BDB054489.sdf
Basic Properties
Compound ID
E3L054489
Internal ID
BDB054489
Molecular formula
C18H23N3O
Molecular weight
297.402000
Exact mass
297.184112
XLogP
3.5061
TPSA
39.0800
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XPFNENBYZKVRBB-UHFFFAOYSA-N
SMILES
CNCCCCn1c2cc(OC)ccc2c2ccnc(C)c21
Aliases
BDBM50379519 (preferred) 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)-N-methylbutan-1-amine (source_name) BDBM50379519 (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:BDBM50379519 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379519 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID54575717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCCCCn1c2cc(OC)ccc2c2ccnc(C)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054489/BDB054489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054489/BDB054489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054489/BDB054489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054489/BDB054489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054489/BDB054489.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:BDBM50379519 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1