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BDBM50612929

E3L063129
Internal ID: BDB063129
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063129/BDB063129.sdf
Basic Properties
Compound ID
E3L063129
Internal ID
BDB063129
Molecular formula
C23H23N7OS
Molecular weight
445.552000
Exact mass
445.168479
XLogP
3.6696
TPSA
87.1400
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
RGRRHQWMAQNGTO-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
Aliases
BDBM50612929 (preferred) [6-[[4-(1,3-Benzothiazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (source_name) BDBM50612929 (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:BDBM50612929 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612929 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171348036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063129/BDB063129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063129/BDB063129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063129/BDB063129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063129/BDB063129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063129/BDB063129.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:BDBM50612929 IC50 67 nM High DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1