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BDBM50552483

E3L060419
Internal ID: BDB060419
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB060419/BDB060419.sdf
Basic Properties
Compound ID
E3L060419
Internal ID
BDB060419
Molecular formula
C23H18N4O4
Molecular weight
414.421000
Exact mass
414.132805
XLogP
3.6390
TPSA
131.3300
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 92000.00000000 nM
1 activity record(s) imported
InChIKey
ZBQJXILHBDHMAS-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1
Aliases
BDBM50552483 (preferred) 3-[[4-(4-Aminophenyl)triazol-1-yl]methyl]-5-(3-carboxyphenyl)benzoic acid (source_name) BDBM50552483 (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:BDBM50552483 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50552483 Open - 10.1016/j.bmc.2020.115931 PMID: 33341501
PubChem CID162661334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2cn(Cc3cc(C(=O)O)cc(-c4cccc(C(=O)O)c4)c3)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060419/BDB060419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060419/BDB060419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060419/BDB060419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060419/BDB060419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060419/BDB060419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50552483 IC50 92000 nM Low DOI: 10.1016/j.bmc.2020.115931
PMID: 33341501 		1