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US20230303553, Example 42

E3L031025
Internal ID: BDB031025
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031025/BDB031025.sdf
Basic Properties
Compound ID
E3L031025
Internal ID
BDB031025
Molecular formula
C27H31FN8OS
Molecular weight
534.665000
Exact mass
534.232557
XLogP
4.6549
TPSA
90.3800
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
NVJVPUYRSSDOPO-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(N(CC)CC)sc5c4)n3)nc2)CC1
Aliases
BDBM621015 (preferred) US20230303553, Example 42 (source_name) BDBM621015 (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:BDBM621015 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621015 Open - 10.7270/Q27D3093
PubChem CID169073912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)c2ccc(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/BDB031025/BDB031025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031025/BDB031025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031025/BDB031025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031025/BDB031025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031025/BDB031025.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:BDBM621015 IC50 14 nM High DOI: 10.7270/Q27D3093 1