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BDBM50379522

E3L054492
Internal ID: BDB054492
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB054492/BDB054492.sdf
Basic Properties
Compound ID
E3L054492
Internal ID
BDB054492
Molecular formula
C16H16F3N3O
Molecular weight
323.318000
Exact mass
323.124547
XLogP
3.6528
TPSA
64.0700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
ZJHOWXOGPROKKN-UHFFFAOYSA-N
SMILES
NCCCCn1c2cc(O)ccc2c2ccnc(C(F)(F)F)c21
Aliases
BDBM50379522 (preferred) BDBM50379522 (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:BDBM50379522 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50379522 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCCn1c2cc(O)ccc2c2ccnc(C(F)(F)F)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054492/BDB054492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054492/BDB054492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054492/BDB054492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054492/BDB054492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054492/BDB054492.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:BDBM50379522 IC50 8500 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1