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BDBM50612940

E3L063140
Internal ID: BDB063140
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB063140/BDB063140.sdf
Basic Properties
Compound ID
E3L063140
Internal ID
BDB063140
Molecular formula
C25H25FN8O3S
Molecular weight
536.593000
Exact mass
536.175436
XLogP
4.1189
TPSA
126.3300
HBA / HBD
10 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 535.00000000 nM
1 activity record(s) imported
InChIKey
GOLYKWMUWHYJCR-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
Aliases
BDBM50612940 (preferred) Tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate (source_name) BDBM50612940 (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:BDBM50612940 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612940 Open - 10.7270/Q2TH8RXG PMID: 36800260
PubChem CID171347892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063140/BDB063140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063140/BDB063140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063140/BDB063140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063140/BDB063140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063140/BDB063140.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:BDBM50612940 IC50 535 nM Moderate DOI: 10.7270/Q2TH8RXG
PMID: 36800260 		1