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BDBM50627494

E3L063949
Internal ID: BDB063949
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063949/BDB063949.sdf
Basic Properties
Compound ID
E3L063949
Internal ID
BDB063949
Molecular formula
C23H25N5O2S
Molecular weight
435.553000
Exact mass
435.172896
XLogP
2.9401
TPSA
95.4800
HBA / HBD
6 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 7
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
QMUKOEKTUBVPFU-DVZOWYKESA-N
SMILES
CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2
Aliases
BDBM50627494 (preferred) N-[3-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-1-adamantyl]acetamide (source_name) BDBM50627494 (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:BDBM50627494 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627494 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC12CC3CC(C1)CC(NC1=N/C(=C\c4ccc5ncsc5c4)C(=O)N1)(C3)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063949/BDB063949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063949/BDB063949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063949/BDB063949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063949/BDB063949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063949/BDB063949.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:BDBM50627494 IC50 61 nM High DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1