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BDBM50627525

E3L063980
Internal ID: BDB063980
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063980/BDB063980.sdf
Basic Properties
Compound ID
E3L063980
Internal ID
BDB063980
Molecular formula
C19H17N5OS
Molecular weight
363.446000
Exact mass
363.115381
XLogP
2.4126
TPSA
92.4000
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 109.00000000 nM
1 activity record(s) imported
InChIKey
SJWUVVGOTOMGOH-MRXNPFEDSA-N
SMILES
NC[C@@H](NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1)c1ccccc1
Aliases
BDBM50627525 (preferred) 2-[(1S)-2-amino-1-phenylethyl]imino-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one (source_name) BDBM50627525 (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:BDBM50627525 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627525 Open - 10.7270/Q26M3C7H PMID: 37487467
PubChem CID176732629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC[C@@H](NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063980/BDB063980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063980/BDB063980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063980/BDB063980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063980/BDB063980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063980/BDB063980.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:BDBM50627525 IC50 109 nM Moderate DOI: 10.7270/Q26M3C7H
PMID: 37487467 		1