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BDBM50627513

E3L063968
Internal ID: BDB063968
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063968/BDB063968.sdf
Basic Properties
Compound ID
E3L063968
Internal ID
BDB063968
Molecular formula
C21H18N4O2S
Molecular weight
390.468000
Exact mass
390.115047
XLogP
3.0250
TPSA
75.6100
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 235.00000000 nM
1 activity record(s) imported
InChIKey
YRFAWSIUIFNVQA-BLUWKUTNSA-N
SMILES
CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
Aliases
BDBM50627513 (preferred) (5Z)-5-(1,3-benzothiazol-6-ylmethylidene)-2-[[(1R,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]imino]imidazolidin-4-one (source_name) BDBM50627513 (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:BDBM50627513 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627513 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1Cc2ccccc2[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063968/BDB063968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063968/BDB063968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063968/BDB063968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063968/BDB063968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063968/BDB063968.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:BDBM50627513 IC50 235 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1