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BDBM50627521

E3L063976
Internal ID: BDB063976
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063976/BDB063976.sdf
Basic Properties
Compound ID
E3L063976
Internal ID
BDB063976
Molecular formula
C21H18N4O3S
Molecular weight
406.467000
Exact mass
406.109961
XLogP
2.4969
TPSA
92.6800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 216.00000000 nM
1 activity record(s) imported
InChIKey
WQYUNADCLFWKGN-RNIVLKNTSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
Aliases
BDBM50627521 (preferred) methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-3-phenylpropanoate (source_name) BDBM50627521 (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:BDBM50627521 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627521 Open - 10.1021/acs.jmedchem.3c00884 PMID: 37487467
PubChem CID162346705 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063976/BDB063976.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063976/BDB063976.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063976/BDB063976.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063976/BDB063976.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063976/BDB063976.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:BDBM50627521 IC50 216 nM Moderate DOI: 10.1021/acs.jmedchem.3c00884
PMID: 37487467 		1