< Back to small molecule database

BDBM50627437

E3L063892
Internal ID: BDB063892
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063892/BDB063892.sdf
Basic Properties
Compound ID
E3L063892
Internal ID
BDB063892
Molecular formula
C18H20N4O2S
Molecular weight
356.451000
Exact mass
356.130697
XLogP
2.4062
TPSA
86.6100
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 377.00000000 nM
1 activity record(s) imported
InChIKey
JBWDTSLHUJHODF-JRMKUJCASA-N
SMILES
O=C1NC(N[C@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
Aliases
BDBM50627437 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1S,4S)-4-hydroxycycloheptyl]iminoimidazolidin-4-one (source_name) BDBM50627437 (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:BDBM50627437 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627437 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(N[C@H]2CCC[C@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063892/BDB063892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063892/BDB063892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063892/BDB063892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063892/BDB063892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063892/BDB063892.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:BDBM50627437 IC50 377 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1