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BDBM50627470

E3L063925
Internal ID: BDB063925
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063925/BDB063925.sdf
Basic Properties
Compound ID
E3L063925
Internal ID
BDB063925
Molecular formula
C24H25FN4O2S
Molecular weight
452.555000
Exact mass
452.168225
XLogP
4.4832
TPSA
75.6100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1413.00000000 nM
1 activity record(s) imported
InChIKey
LASLZTNNTZVYMJ-ZRRZKUONSA-N
SMILES
CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
Aliases
BDBM50627470 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[(2R)-1-[(4-fluorophenyl)methoxy]-4-methylpentan-2-yl]iminoimidazolidin-4-one (source_name) BDBM50627470 (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:BDBM50627470 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627470 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID166523502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](COCc1ccc(F)cc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063925/BDB063925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063925/BDB063925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063925/BDB063925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063925/BDB063925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063925/BDB063925.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:BDBM50627470 IC50 1413 nM Low DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1