< Back to small molecule database

BDBM50379515

E3L054485
Internal ID: BDB054485
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054485/BDB054485.sdf
Basic Properties
Compound ID
E3L054485
Internal ID
BDB054485
Molecular formula
C17H21N3O
Molecular weight
283.375000
Exact mass
283.168462
XLogP
3.2454
TPSA
53.0700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
FKANGTJBYLHVMQ-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)c1ccnc(C)c1n2CCCCN
Aliases
BDBM50379515 (preferred) 4-(6-Methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine (source_name) BDBM50379515 (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:BDBM50379515 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379515 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID54575651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)c1ccnc(C)c1n2CCCCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054485/BDB054485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054485/BDB054485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054485/BDB054485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054485/BDB054485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054485/BDB054485.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:BDBM50379515 IC50 4900 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1