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BDBM50627411

E3L063866
Internal ID: BDB063866
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063866/BDB063866.sdf
Basic Properties
Compound ID
E3L063866
Internal ID
BDB063866
Molecular formula
C21H24N4OS
Molecular weight
380.517000
Exact mass
380.167082
XLogP
3.7833
TPSA
66.3800
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 6
Activity summary
IC50 unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
XCTYEZWILVGTGO-ONGFQANTSA-N
SMILES
C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2(C)C
Aliases
BDBM50627411 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]imino]imidazolidin-4-one (source_name) BDBM50627411 (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:BDBM50627411 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627411 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1=N/C(=C\c3ccc4ncsc4c3)C(=O)N1)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063866/BDB063866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063866/BDB063866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063866/BDB063866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063866/BDB063866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063866/BDB063866.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:BDBM50627411 IC50 690 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1