< Back to small molecule database

US20230303553, Example 18

E3L031044
Internal ID: BDB031044
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031044/BDB031044.sdf
Basic Properties
Compound ID
E3L031044
Internal ID
BDB031044
Molecular formula
C28H31FN8OS
Molecular weight
546.676000
Exact mass
546.232557
XLogP
5.1632
TPSA
99.1700
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 84.00000000 nM
1 activity record(s) imported
InChIKey
QKGQVNUHCXZGQO-UHFFFAOYSA-N
SMILES
CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
Aliases
BDBM621049 (preferred) US20230303553, Example 18 (source_name) BDBM621049 (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:BDBM621049 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621049 Open - 10.1021/acs.jmedchem.3c01626 PMID: 38033250
PubChem CID169073902 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(NC6CCCC6)sc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031044/BDB031044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031044/BDB031044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031044/BDB031044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031044/BDB031044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031044/BDB031044.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:BDBM621049 IC50 84 nM High DOI: 10.1021/acs.jmedchem.3c01626
PMID: 38033250 		1