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BDBM50599471

E3L062353
Internal ID: BDB062353
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB062353/BDB062353.sdf
Basic Properties
Compound ID
E3L062353
Internal ID
BDB062353
Molecular formula
C22H18N4O3S
Molecular weight
418.478000
Exact mass
418.109961
XLogP
4.5759
TPSA
103.3500
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
CMEHUCXLRATIIB-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(C(=O)NCc2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
Aliases
BDBM50599471 (preferred) N-benzyl-4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]benzamide (source_name) BDBM50599471 (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:BDBM50599471 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50599471 Open - 10.7270/Q25D8WWR PMID: 34710745
PubChem CID145985653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(=O)NCc2ccccc2)cc1)Nc1nc2ccc(O)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062353/BDB062353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062353/BDB062353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062353/BDB062353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062353/BDB062353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062353/BDB062353.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:BDBM50599471 IC50 >5000 nM Low DOI: 10.7270/Q25D8WWR
PMID: 34710745 		1