< Back to small molecule database

BDBM50627495

E3L063950
Internal ID: BDB063950
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063950/BDB063950.sdf
Basic Properties
Compound ID
E3L063950
Internal ID
BDB063950
Molecular formula
C25H27N5O2S
Molecular weight
461.591000
Exact mass
461.188546
XLogP
3.3302
TPSA
95.4800
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 8
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
BWNQBFHVFFZHMR-SWNXQHNESA-N
SMILES
O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
Aliases
BDBM50627495 (preferred) N-[3-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-1-adamantyl]cyclopropanecarboxamide (source_name) BDBM50627495 (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:BDBM50627495 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627495 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(NC23CC4CC(CC(NC(=O)C5CC5)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063950/BDB063950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063950/BDB063950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063950/BDB063950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063950/BDB063950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063950/BDB063950.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:BDBM50627495 IC50 62 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1