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US20230303553, Example 17

E3L031042
Internal ID: BDB031042
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031042/BDB031042.sdf
Basic Properties
Compound ID
E3L031042
Internal ID
BDB031042
Molecular formula
C22H20FN7OS
Molecular weight
449.515000
Exact mass
449.143407
XLogP
3.3848
TPSA
95.9300
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
UYRUSUBNRZEGRJ-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1
Aliases
BDBM621046 (preferred) US20230303553, Example 17 (source_name) BDBM621046 (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:BDBM621046 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621046 Open - 10.7270/Q27D3093
PubChem CID169073856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031042/BDB031042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031042/BDB031042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031042/BDB031042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031042/BDB031042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031042/BDB031042.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:BDBM621046 IC50 27 nM High DOI: 10.7270/Q27D3093 1