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US20230303553, Example 15

E3L031039
Internal ID: BDB031039
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031039/BDB031039.sdf
Basic Properties
Compound ID
E3L031039
Internal ID
BDB031039
Molecular formula
C22H22FN7S
Molecular weight
435.532000
Exact mass
435.164143
XLogP
3.7446
TPSA
78.8600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 242.00000000 nM
1 activity record(s) imported
InChIKey
BXPPINFBXDOAPI-UHFFFAOYSA-N
SMILES
Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1
Aliases
BDBM621040 (preferred) US20230303553, Example 15 (source_name) BDBM621040 (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:BDBM621040 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621040 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2ccc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031039/BDB031039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031039/BDB031039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031039/BDB031039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031039/BDB031039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031039/BDB031039.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:BDBM621040 IC50 242 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1