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BDBM50612928

E3L063128
Internal ID: BDB063128
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063128/BDB063128.sdf
Basic Properties
Compound ID
E3L063128
Internal ID
BDB063128
Molecular formula
C22H21N7O2S
Molecular weight
447.524000
Exact mass
447.147744
XLogP
2.9459
TPSA
105.1600
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 774.00000000 nM
1 activity record(s) imported
InChIKey
WTRWEXOEEMJOOD-UHFFFAOYSA-N
SMILES
COc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1
Aliases
BDBM50612928 (preferred) [6-[[4-(1,3-Benzothiazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (source_name) BDBM50612928 (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:BDBM50612928 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612928 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171347880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2scnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063128/BDB063128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063128/BDB063128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063128/BDB063128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063128/BDB063128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063128/BDB063128.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:BDBM50612928 IC50 774 nM Moderate DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1