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BDBM50778

E3L002946
Internal ID: BDB002946
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB002946/BDB002946.sdf
Basic Properties
Compound ID
E3L002946
Internal ID
BDB002946
Molecular formula
C19H19N3O4S
Molecular weight
385.445000
Exact mass
385.109627
XLogP
1.4856
TPSA
113.4900
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
WJXIZLBMJFLASA-YIOZNXECSA-N
SMILES
CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccsc1
Aliases
BDBM50778 (preferred) ethyl (1S,2S,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-thiophen-3-yl-3,8a-dihydro-2H-indolizine-1-carboxylate (source_name) BDBM50778 (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:BDBM50778 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50778 Open - 10.1016/j.bmcl.2012.01.028 PMID: 22335895
PubChem CID658017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccsc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002946/BDB002946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002946/BDB002946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002946/BDB002946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002946/BDB002946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002946/BDB002946.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:BDBM50778 IC50 1500 nM Low DOI: 10.1016/j.bmcl.2012.01.028
PMID: 22335895 		1