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US20230303553, Example 39

E3L031019
Internal ID: BDB031019
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031019/BDB031019.sdf
Basic Properties
Compound ID
E3L031019
Internal ID
BDB031019
Molecular formula
C26H29FN8OS
Molecular weight
520.638000
Exact mass
520.216907
XLogP
4.2632
TPSA
90.3800
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
UKLWPHGHSYZRHP-UHFFFAOYSA-N
SMILES
CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1
Aliases
BDBM621006 (preferred) US20230303553, Example 39 (source_name) BDBM621006 (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:BDBM621006 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621006 Open - 10.7270/Q27D3093
PubChem CID169073916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(C)C)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031019/BDB031019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031019/BDB031019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031019/BDB031019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031019/BDB031019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031019/BDB031019.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:BDBM621006 IC50 16 nM High DOI: 10.7270/Q27D3093 1