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BDBM50631324

E3L064283
Internal ID: BDB064283
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064283/BDB064283.sdf
Basic Properties
Compound ID
E3L064283
Internal ID
BDB064283
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 8519.00000000 nM
1 activity record(s) imported
InChIKey
XUSNZJSROCCAHX-UHFFFAOYSA-N
SMILES
COc1cnc(Nc2ccc(C(=O)N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM50631324 (preferred) [6-[[4-(1,3-Benzothiazol-6-yl)-5-methoxypyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (source_name) BDBM50631324 (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:BDBM50631324 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631324 Open - 10.7270/Q24F1W65 PMID: 38033250
PubChem CID172458117 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-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064283/BDB064283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064283/BDB064283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064283/BDB064283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064283/BDB064283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064283/BDB064283.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:BDBM50631324 IC50 8519 nM Low DOI: 10.7270/Q24F1W65
PMID: 38033250 		1