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Srpin340

E3L049205
Internal ID: BDB049205
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049205/BDB049205.sdf
Basic Properties
Compound ID
E3L049205
Internal ID
BDB049205
Molecular formula
C18H18F3N3O
Molecular weight
349.356000
Exact mass
349.140197
XLogP
4.3430
TPSA
45.2300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DWFGGOFPIISJIT-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1
Aliases
BDBM50235034 (preferred) Srpin340 (source_name) BDBM50235034 (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:BDBM50235034 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50235034 Open - 10.1021/acs.jmedchem.2c01705 PMID: 36516476
PubChem CID2797577 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)ccc1N1CCCCC1)c1ccncc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049205/BDB049205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049205/BDB049205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049205/BDB049205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049205/BDB049205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049205/BDB049205.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:BDBM50235034 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.2c01705
PMID: 36516476 		1