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US20230303553, Example 23

E3L031022
Internal ID: BDB031022
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031022/BDB031022.sdf
Basic Properties
Compound ID
E3L031022
Internal ID
BDB031022
Molecular formula
C26H27FN8OS
Molecular weight
518.622000
Exact mass
518.201257
XLogP
4.4309
TPSA
107.9600
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 145.00000000 nM
1 activity record(s) imported
InChIKey
ZXNKLLQATJHCGU-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCNCC1
Aliases
BDBM621011 (preferred) US20230303553, Example 23 (source_name) BDBM621011 (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:BDBM621011 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621011 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031022/BDB031022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031022/BDB031022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031022/BDB031022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031022/BDB031022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031022/BDB031022.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:BDBM621011 IC50 145 nM Moderate DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1