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US20230303553, Example 8

E3L031027
Internal ID: BDB031027
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031027/BDB031027.sdf
Basic Properties
Compound ID
E3L031027
Internal ID
BDB031027
Molecular formula
C20H18FN7S
Molecular weight
407.478000
Exact mass
407.132843
XLogP
3.4406
TPSA
78.8600
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 85.00000000 nM
1 activity record(s) imported
InChIKey
RRJNXBNVQSVJBA-UHFFFAOYSA-N
SMILES
Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1
Aliases
BDBM621019 (preferred) US20230303553, Example 8 (source_name) BDBM621019 (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:BDBM621019 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621019 Open - 10.7270/Q27D3093
PubChem CID156779616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncsc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031027/BDB031027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031027/BDB031027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031027/BDB031027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031027/BDB031027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031027/BDB031027.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:BDBM621019 IC50 85 nM High DOI: 10.7270/Q27D3093 1