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BDBM50627492

E3L063947
Internal ID: BDB063947
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063947/BDB063947.sdf
Basic Properties
Compound ID
E3L063947
Internal ID
BDB063947
Molecular formula
C26H30N4O3S
Molecular weight
478.618000
Exact mass
478.203862
XLogP
4.3933
TPSA
92.6800
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 7
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KQGHLDMPONJRNE-GXHLCREISA-N
SMILES
CC(C)(C)C(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
Aliases
BDBM50627492 (preferred) [3-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-1-adamantyl] 2,2-dimethylpropanoate (source_name) BDBM50627492 (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:BDBM50627492 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627492 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C(=O)OC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063947/BDB063947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063947/BDB063947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063947/BDB063947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063947/BDB063947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063947/BDB063947.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:BDBM50627492 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1