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US20230303553, Example 24

E3L031024
Internal ID: BDB031024
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031024/BDB031024.sdf
Basic Properties
Compound ID
E3L031024
Internal ID
BDB031024
Molecular formula
C29H33FN8O2S
Molecular weight
576.702000
Exact mass
576.243122
XLogP
5.6596
TPSA
108.4000
HBA / HBD
10 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NWLYHXPRUONCMU-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
Aliases
BDBM621014 (preferred) US20230303553, Example 24 (source_name) BDBM621014 (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:BDBM621014 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621014 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031024/BDB031024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031024/BDB031024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031024/BDB031024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031024/BDB031024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031024/BDB031024.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:BDBM621014 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1