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US20230303553, Example 52

E3L031041
Internal ID: BDB031041
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031041/BDB031041.sdf
Basic Properties
Compound ID
E3L031041
Internal ID
BDB031041
Molecular formula
C29H35FN8O2S
Molecular weight
578.718000
Exact mass
578.258772
XLogP
5.9343
TPSA
99.6100
HBA / HBD
10 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
MVSOCCKVJJXAJQ-UHFFFAOYSA-N
SMILES
CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
Aliases
BDBM621045 (preferred) US20230303553, Example 52 (source_name) BDBM621045 (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:BDBM621045 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621045 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031041/BDB031041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031041/BDB031041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031041/BDB031041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031041/BDB031041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031041/BDB031041.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:BDBM621045 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1