< Back to small molecule database

US20230303553, Example 11

E3L031033
Internal ID: BDB031033
Activity data available Local docking-ready structure
Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB031033/BDB031033.sdf
Basic Properties
Compound ID
E3L031033
Internal ID
BDB031033
Molecular formula
C24H26FN7S
Molecular weight
463.586000
Exact mass
463.195443
XLogP
4.5570
TPSA
70.0700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 263.00000000 nM
1 activity record(s) imported
InChIKey
MCHFBGTXGSLCLO-UHFFFAOYSA-N
SMILES
CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1
Aliases
BDBM621028 (preferred) US20230303553, Example 11 (source_name) BDBM621028 (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:BDBM621028 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621028 Open - 10.7270/Q27D3093
PubChem CID169073896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5ncsc5c4)n3)nc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031033/BDB031033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031033/BDB031033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031033/BDB031033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031033/BDB031033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031033/BDB031033.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:BDBM621028 IC50 263 nM Moderate DOI: 10.7270/Q27D3093 1