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BDBM565104

E3L027179
Internal ID: BDB027179
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027179/BDB027179.sdf
Basic Properties
Compound ID
E3L027179
Internal ID
BDB027179
Molecular formula
C14H19N3O2S
Molecular weight
293.392000
Exact mass
293.119798
XLogP
1.6437
TPSA
73.2000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
QTDYBTUZXLRWQJ-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)NC2CCN(C#N)C2)cc1
Aliases
BDBM565104 (preferred) N-(1-cyanopyrrolidin-3-yl)-4-isopropylbenzenesulfonamide (source_name) BDBM565104 (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:BDBM565104 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565104 Open - 10.7270/Q2P55RQZ
PubChem CID137352860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(S(=O)(=O)NC2CCN(C#N)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027179/BDB027179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027179/BDB027179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027179/BDB027179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027179/BDB027179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027179/BDB027179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565104 IC50 55000 nM Low DOI: 10.7270/Q2P55RQZ 1