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US20230303553, Example 43

E3L031026
Internal ID: BDB031026
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031026/BDB031026.sdf
Basic Properties
Compound ID
E3L031026
Internal ID
BDB031026
Molecular formula
C27H33FN8S
Molecular weight
520.682000
Exact mass
520.253292
XLogP
5.0147
TPSA
73.3100
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
HIDZIHZHRJJHIB-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1
Aliases
BDBM621018 (preferred) US20230303553, Example 43 (source_name) BDBM621018 (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:BDBM621018 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621018 Open - 10.7270/Q27D3093
PubChem CID169073881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031026/BDB031026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031026/BDB031026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031026/BDB031026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031026/BDB031026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031026/BDB031026.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:BDBM621018 IC50 197 nM Moderate DOI: 10.7270/Q27D3093 1