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US20230303553, Example 28

E3L031031
Internal ID: BDB031031
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031031/BDB031031.sdf
Basic Properties
Compound ID
E3L031031
Internal ID
BDB031031
Molecular formula
C29H35FN8S
Molecular weight
546.720000
Exact mass
546.268942
XLogP
5.9115
TPSA
82.1000
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 647.00000000 nM
1 activity record(s) imported
InChIKey
JYRRTOFZIGEMAN-UHFFFAOYSA-N
SMILES
CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
Aliases
BDBM621026 (preferred) US20230303553, Example 28 (source_name) BDBM621026 (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:BDBM621026 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621026 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)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/BDB031031/BDB031031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031031/BDB031031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031031/BDB031031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031031/BDB031031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031031/BDB031031.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:BDBM621026 IC50 647 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1