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US20230303553, Example 19

E3L031016
Internal ID: BDB031016
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031016/BDB031016.sdf
Basic Properties
Compound ID
E3L031016
Internal ID
BDB031016
Molecular formula
C28H33FN8S
Molecular weight
532.693000
Exact mass
532.253292
XLogP
5.5230
TPSA
82.1000
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 545.00000000 nM
1 activity record(s) imported
InChIKey
BIQADQASLLQRRS-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
Aliases
BDBM620998 (preferred) US20230303553, Example 19 (source_name) BDBM620998 (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:BDBM620998 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM620998 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(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/BDB031016/BDB031016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031016/BDB031016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031016/BDB031016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031016/BDB031016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031016/BDB031016.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:BDBM620998 IC50 545 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1