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BDBM50627540

E3L063995
Internal ID: BDB063995
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063995/BDB063995.sdf
Basic Properties
Compound ID
E3L063995
Internal ID
BDB063995
Molecular formula
C22H27N5O3S
Molecular weight
441.557000
Exact mass
441.183461
XLogP
3.3597
TPSA
95.9200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6319.00000000 nM
1 activity record(s) imported
InChIKey
NPCHLCRENQCWNN-YVLHZVERSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
Aliases
BDBM50627540 (preferred) tert-butyl 4-[[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]methyl]piperidine-1-carboxylate (source_name) BDBM50627540 (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:BDBM50627540 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627540 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063995/BDB063995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063995/BDB063995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063995/BDB063995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063995/BDB063995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063995/BDB063995.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:BDBM50627540 IC50 6319 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1