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BDBM50627534

E3L063989
Internal ID: BDB063989
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063989/BDB063989.sdf
Basic Properties
Compound ID
E3L063989
Internal ID
BDB063989
Molecular formula
C17H16N6OS
Molecular weight
352.423000
Exact mass
352.110630
XLogP
1.9994
TPSA
84.2000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 592.00000000 nM
1 activity record(s) imported
InChIKey
QVYXLOYBJBMXNP-ZSOIEALJSA-N
SMILES
O=C1NC(NCCCn2ccnc2)=N/C1=C\c1ccc2ncsc2c1
Aliases
BDBM50627534 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-(3-imidazol-1-ylpropylimino)imidazolidin-4-one (source_name) BDBM50627534 (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:BDBM50627534 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627534 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NCCCn2ccnc2)=N/C1=C\c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063989/BDB063989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063989/BDB063989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063989/BDB063989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063989/BDB063989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063989/BDB063989.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:BDBM50627534 IC50 592 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1