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N-[(3S)-1-cyanopyrrolidin-3-yl]benzenesulfonamide

E3L055417
Internal ID: BDB055417
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB055417/BDB055417.sdf
Basic Properties
Compound ID
E3L055417
Internal ID
BDB055417
Molecular formula
C11H13N3O2S
Molecular weight
251.311000
Exact mass
251.072848
XLogP
0.5203
TPSA
73.2000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
FXILBKWGQQHVJE-JTQLQIEISA-N
SMILES
N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1
Aliases
BDBM50418001 (preferred) N-[(3S)-1-cyanopyrrolidin-3-yl]benzenesulfonamide (source_name) BDBM50418001 (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:BDBM50418001 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50418001 Open - 10.7270/Q2P55RQZ
PubChem CID53326656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055417/BDB055417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055417/BDB055417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055417/BDB055417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055417/BDB055417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055417/BDB055417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50418001 IC50 55000 nM Low DOI: 10.7270/Q2P55RQZ 1