< Back to small molecule database

BDBM50612921

E3L063121
Internal ID: BDB063121
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063121/BDB063121.sdf
Basic Properties
Compound ID
E3L063121
Internal ID
BDB063121
Molecular formula
C21H21N7S
Molecular weight
403.515000
Exact mass
403.157915
XLogP
3.2971
TPSA
78.8600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 636.00000000 nM
1 activity record(s) imported
InChIKey
JGBBOFXARFKLTD-UHFFFAOYSA-N
SMILES
c1cc(-c2ccc3scnc3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n1
Aliases
BDBM50612921 (preferred) 4-(1,3-benzothiazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine (source_name) BDBM50612921 (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:BDBM50612921 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612921 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171348806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2ccc3scnc3c2)nc(Nc2ccc(CN3CCNCC3)cn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063121/BDB063121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063121/BDB063121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063121/BDB063121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063121/BDB063121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063121/BDB063121.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:BDBM50612921 IC50 636 nM Moderate DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1