< Back to small molecule database

BDBM565098

E3L027173
Internal ID: BDB027173
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027173/BDB027173.sdf
Basic Properties
Compound ID
E3L027173
Internal ID
BDB027173
Molecular formula
C16H16N4O2S
Molecular weight
328.397000
Exact mass
328.099397
XLogP
1.5823
TPSA
86.0900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
SIJCHMWGIWVJAH-UHFFFAOYSA-N
SMILES
N#CN1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cn2)C1
Aliases
BDBM565098 (preferred) N-(1-cyanopyrrolidin-3-yl)-5-phenylpyridine-2-sulfonamide (source_name) BDBM565098 (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:BDBM565098 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565098 Open - 10.7270/Q2P55RQZ
PubChem CID137353241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(NS(=O)(=O)c2ccc(-c3ccccc3)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027173/BDB027173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027173/BDB027173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027173/BDB027173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027173/BDB027173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027173/BDB027173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565098 IC50 55000 nM Low DOI: 10.7270/Q2P55RQZ 1