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US20230303553, Example 51

E3L031040
Internal ID: BDB031040
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031040/BDB031040.sdf
Basic Properties
Compound ID
E3L031040
Internal ID
BDB031040
Molecular formula
C28H33FN8OS
Molecular weight
548.692000
Exact mass
548.248207
XLogP
5.0434
TPSA
90.3800
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
QXLHPZGOJNRMDZ-UHFFFAOYSA-N
SMILES
CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1
Aliases
BDBM621042 (preferred) US20230303553, Example 51 (source_name) BDBM621042 (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:BDBM621042 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621042 Open - 10.7270/Q27D3093
PubChem CID169073871 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)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031040/BDB031040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031040/BDB031040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031040/BDB031040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031040/BDB031040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031040/BDB031040.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:BDBM621042 IC50 15 nM High DOI: 10.7270/Q27D3093 1