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BDBM50326014

E3L052671
Internal ID: BDB052671
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB052671/BDB052671.sdf
Basic Properties
Compound ID
E3L052671
Internal ID
BDB052671
Molecular formula
C17H11Cl2IN2O3
Molecular weight
489.096000
Exact mass
487.919146
XLogP
4.4120
TPSA
58.9700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 940.00000000 nM
2 activity record(s) imported
InChIKey
ULBHZOSESWZSMP-UHFFFAOYSA-N
SMILES
CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21
Aliases
BDBM50326014 (preferred) BDBM50326014 (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:BDBM50326014 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50326014 Open - 10.1038/nchembio.2007.43; 10.7270/Q2NS10HJ PMID: 17948018; 38262120
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)ON=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(I)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052671/BDB052671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052671/BDB052671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052671/BDB052671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052671/BDB052671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052671/BDB052671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50326014 IC50 940 nM Moderate DOI: 10.1038/nchembio.2007.43
PMID: 17948018 		1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50326014 IC50 940 nM Moderate DOI: 10.7270/Q2NS10HJ
PMID: 38262120 		1