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Sphinx31

E3L010103
Internal ID: BDB010103
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB010103/BDB010103.sdf
Basic Properties
Compound ID
E3L010103
Internal ID
BDB010103
Molecular formula
C27H24F3N5O2
Molecular weight
507.516000
Exact mass
507.188210
XLogP
5.3299
TPSA
74.5000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VURLRACCOCGFDB-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1
Aliases
BDBM221074 (preferred) Sphinx31 (source_name) BDBM221074 (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:BDBM221074 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221074 Open - 10.1021/acs.jmedchem.2c01705 PMID: 36516476
PubChem CID91972002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010103/BDB010103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010103/BDB010103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010103/BDB010103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010103/BDB010103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010103/BDB010103.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:BDBM221074 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01705
PMID: 36516476 		1