< Back to small molecule database

US10669234, Example 72

E3L018862
Internal ID: BDB018862
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018862/BDB018862.sdf
Basic Properties
Compound ID
E3L018862
Internal ID
BDB018862
Molecular formula
C23H32N2O3Si
Molecular weight
412.606000
Exact mass
412.218219
XLogP
4.2041
TPSA
49.8500
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
XTBVWWRXYVWTQH-FQEVSTJZSA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(C#C[Si](C)(C)C)cccc21
Aliases
BDBM445133 (preferred) US10669234, Example 72 (source_name) BDBM445133 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM445133 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445133 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(C#C[Si](C)(C)C)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018862/BDB018862.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018862/BDB018862.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018862/BDB018862.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018862/BDB018862.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018862/BDB018862.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445133 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445133 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1