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Indy

E3L056482
Internal ID: BDB056482
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB056482/BDB056482.sdf
Basic Properties
Compound ID
E3L056482
Internal ID
BDB056482
Molecular formula
C12H13NO2S
Molecular weight
235.308000
Exact mass
235.066700
XLogP
2.7546
TPSA
40.5400
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 226.00000000 nM
1 activity record(s) imported
InChIKey
GCSZJMUFYOAHFY-UHFFFAOYSA-N
SMILES
CCN1C(=CC(C)=O)Sc2ccc(O)cc21
Aliases
BDBM50445253 (preferred) Indy (source_name) BDBM50445253 (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:BDBM50445253 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445253 Open - 10.7270/Q2X92GJT PMID: 36876904
PubChem CID69538603 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=CC(C)=O)Sc2ccc(O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056482/BDB056482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056482/BDB056482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056482/BDB056482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056482/BDB056482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056482/BDB056482.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:BDBM50445253 IC50 226 nM Moderate DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1