< Back to small molecule database

BDBM50326015

E3L052672
Internal ID: BDB052672
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB052672/BDB052672.sdf
Basic Properties
Compound ID
E3L052672
Internal ID
BDB052672
Molecular formula
C21H25N3S
Molecular weight
351.519000
Exact mass
351.176919
XLogP
6.0629
TPSA
33.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 126000.00000000 nM
1 activity record(s) imported
InChIKey
FUKJYFAJESEHDZ-UHFFFAOYSA-N
SMILES
CCCCc1ccc(-c2n[nH]c(=S)n2-c2ccc(C(C)C)cc2)cc1
Aliases
BDBM50326015 (preferred) 5-(4-butylphenyl)-4-(4-isopropylphenyl)-4H-1,2,4-triazole-3-thiol (source_name) BDBM50326015 (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:BDBM50326015 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50326015 Open - 10.1038/nchembio.2007.43 PMID: 17948018
PubChem CID52942184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1ccc(-c2n[nH]c(=S)n2-c2ccc(C(C)C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052672/BDB052672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052672/BDB052672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052672/BDB052672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052672/BDB052672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052672/BDB052672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50326015 IC50 126000 nM Low DOI: 10.1038/nchembio.2007.43
PMID: 17948018 		1