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PROTAC DYRK2 degrader 1

E3L065419
Internal ID: BDB065419
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB065419/BDB065419.sdf
Basic Properties
Compound ID
E3L065419
Internal ID
BDB065419
Molecular formula
C42H43Br2N5O9
Molecular weight
921.640000
Exact mass
919.142752
XLogP
4.2426
TPSA
172.6800
HBA / HBD
11 / 3
Rotatable bonds
18
Heavy atoms / rings
58 / 6
Activity summary
Kd unknown 29700.00000000 nM
1 activity record(s) imported
InChIKey
MSJQVDOQEDVIAO-KBWMUOTDSA-N
SMILES
O=C(CN1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM50652736 (preferred) PROTAC DYRK2 degrader 1 (source_name) BDBM50652736 (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:BDBM50652736 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652736 Open - 10.7270/Q2SB4BG4 PMID: 38746900
PubChem CID171713936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1C/C(=C\c2ccccc2Br)C(=O)/C(=C/c2ccccc2Br)C1)NCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065419/BDB065419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065419/BDB065419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065419/BDB065419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065419/BDB065419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065419/BDB065419.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:BDBM50652736 Kd 29700 nM Low DOI: 10.7270/Q2SB4BG4
PMID: 38746900 		1