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US20230303553, Example 47

E3L031035
Internal ID: BDB031035
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031035/BDB031035.sdf
Basic Properties
Compound ID
E3L031035
Internal ID
BDB031035
Molecular formula
C25H27FN8OS
Molecular weight
506.611000
Exact mass
506.201257
XLogP
3.9226
TPSA
99.1700
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
QULVCQWDONFUCP-UHFFFAOYSA-N
SMILES
CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
Aliases
BDBM621030 (preferred) US20230303553, Example 47 (source_name) BDBM621030 (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:BDBM621030 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621030 Open - 10.7270/Q27D3093; 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031035/BDB031035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031035/BDB031035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031035/BDB031035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031035/BDB031035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031035/BDB031035.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:BDBM621030 IC50 39 nM High DOI: 10.7270/Q27D3093 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM621030 IC50 39 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1