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BDBM50379517

E3L054487
Internal ID: BDB054487
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054487/BDB054487.sdf
Basic Properties
Compound ID
E3L054487
Internal ID
BDB054487
Molecular formula
C17H19N3O2
Molecular weight
297.358000
Exact mass
297.147727
XLogP
2.9655
TPSA
62.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
LGWCTYRTABVWOH-UHFFFAOYSA-N
SMILES
Cc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4
Aliases
BDBM50379517 (preferred) 4-(6-Methyl-12,14-dioxa-5,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-8-yl)butan-1-amine (source_name) BDBM50379517 (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:BDBM50379517 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379517 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID54575783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nccc2c3cc4c(cc3n(CCCCN)c12)OCO4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054487/BDB054487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054487/BDB054487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054487/BDB054487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054487/BDB054487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054487/BDB054487.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:BDBM50379517 IC50 4800 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1