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BDBM50631322

E3L064281
Internal ID: BDB064281
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB064281/BDB064281.sdf
Basic Properties
Compound ID
E3L064281
Internal ID
BDB064281
Molecular formula
C27H29N7O4S
Molecular weight
547.641000
Exact mass
547.200173
XLogP
4.5934
TPSA
122.6700
HBA / HBD
10 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NAPYIROYHXNKIG-UHFFFAOYSA-N
SMILES
COc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM50631322 (preferred) Tert-butyl 4-[6-[[4-(1,3-benzothiazol-6-yl)-5-methoxypyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (source_name) BDBM50631322 (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:BDBM50631322 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631322 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID172468288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(Nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc1-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064281/BDB064281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064281/BDB064281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064281/BDB064281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064281/BDB064281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064281/BDB064281.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:BDBM50631322 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1