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BDBM565096

E3L027171
Internal ID: BDB027171
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027171/BDB027171.sdf
Basic Properties
Compound ID
E3L027171
Internal ID
BDB027171
Molecular formula
C18H19N3O3S
Molecular weight
357.435000
Exact mass
357.114712
XLogP
2.0993
TPSA
82.4300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
JQFTXABETZPSKX-UHFFFAOYSA-N
SMILES
N#CN1CCC(NS(=O)(=O)c2ccc(OCc3ccccc3)cc2)C1
Aliases
BDBM565096 (preferred) (4-(benzyloxy)-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide (source_name) BDBM565096 (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:BDBM565096 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565096 Open - 10.7270/Q2P55RQZ
PubChem CID137353243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(NS(=O)(=O)c2ccc(OCc3ccccc3)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027171/BDB027171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027171/BDB027171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027171/BDB027171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027171/BDB027171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027171/BDB027171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565096 IC50 5500 nM Low DOI: 10.7270/Q2P55RQZ 1