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Silmitasertib

E3L053013
Internal ID: BDB053013
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB053013/BDB053013.sdf
Basic Properties
Compound ID
E3L053013
Internal ID
BDB053013
Molecular formula
C19H12ClN3O2
Molecular weight
349.777000
Exact mass
349.061804
XLogP
4.8782
TPSA
75.1100
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
MUOKSQABCJCOPU-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
Aliases
BDBM50335638 (preferred) Silmitasertib (source_name) BDBM50335638 (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:BDBM50335638 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335638 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID24748573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053013/BDB053013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053013/BDB053013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053013/BDB053013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053013/BDB053013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053013/BDB053013.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:BDBM50335638 IC50 99 nM High DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1