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US10669234, Example 68

E3L018858
Internal ID: BDB018858
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018858/BDB018858.sdf
Basic Properties
Compound ID
E3L018858
Internal ID
BDB018858
Molecular formula
C22H28N4O4S
Molecular weight
444.557000
Exact mass
444.183126
XLogP
4.1308
TPSA
91.8400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
SFITVTVUGOFBQN-SFHVURJKSA-N
SMILES
CC(=O)Nc1ccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)n2)cc1
Aliases
BDBM445129 (preferred) US10669234, Example 68 (source_name) BDBM445129 (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:BDBM445129 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445129 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-c2csc(N(C)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018858/BDB018858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018858/BDB018858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018858/BDB018858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018858/BDB018858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018858/BDB018858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445129 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445129 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1