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BDBM50627451

E3L063906
Internal ID: BDB063906
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063906/BDB063906.sdf
Basic Properties
Compound ID
E3L063906
Internal ID
BDB063906
Molecular formula
C19H22N4O2S
Molecular weight
370.478000
Exact mass
370.146347
XLogP
3.0603
TPSA
75.6100
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 111.00000000 nM
1 activity record(s) imported
InChIKey
YHZQZEGQCKWCLP-HCWKHTBGSA-N
SMILES
CO[C@@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
Aliases
BDBM50627451 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(1R,3R)-3-methoxycycloheptyl]iminoimidazolidin-4-one (source_name) BDBM50627451 (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:BDBM50627451 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627451 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID168776263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063906/BDB063906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063906/BDB063906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063906/BDB063906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063906/BDB063906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063906/BDB063906.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:BDBM50627451 IC50 111 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1