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BDBM50638862

E3L064767
Internal ID: BDB064767
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB064767/BDB064767.sdf
Basic Properties
Compound ID
E3L064767
Internal ID
BDB064767
Molecular formula
C28H28N2O4S2
Molecular weight
520.676000
Exact mass
520.149049
XLogP
6.0800
TPSA
92.3400
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 15000.00000000 nM
1 activity record(s) imported
InChIKey
CFZJSVICEGWSCL-UHFFFAOYSA-N
SMILES
CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(NS(=O)(=O)c4ccc(CC)cc4)cc3)cc2)cc1
Aliases
BDBM50638862 (preferred) N,N'-([1,1'-Biphenyl]-4,4'-diyl)bis(4-ethylbenzenesulfonamide) (source_name) BDBM50638862 (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:BDBM50638862 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638862 Open - 10.7270/Q2NS10HJ PMID: 38262120
PubChem CID1358769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(NS(=O)(=O)c4ccc(CC)cc4)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064767/BDB064767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064767/BDB064767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064767/BDB064767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064767/BDB064767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064767/BDB064767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50638862 IC50 15000 nM Low DOI: 10.7270/Q2NS10HJ
PMID: 38262120 		1