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US20230303553, Example 27

E3L031029
Internal ID: BDB031029
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031029/BDB031029.sdf
Basic Properties
Compound ID
E3L031029
Internal ID
BDB031029
Molecular formula
C25H27FN8S
Molecular weight
490.612000
Exact mass
490.206342
XLogP
4.7951
TPSA
90.8900
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 733.00000000 nM
1 activity record(s) imported
InChIKey
NZVIEGVPMXNSJT-UHFFFAOYSA-N
SMILES
Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1
Aliases
BDBM621023 (preferred) US20230303553, Example 27 (source_name) BDBM621023 (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:BDBM621023 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621023 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2nc(NC3CCCC3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031029/BDB031029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031029/BDB031029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031029/BDB031029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031029/BDB031029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031029/BDB031029.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:BDBM621023 IC50 733 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1