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BDBM50326013

E3L052670
Internal ID: BDB052670
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB052670/BDB052670.sdf
Basic Properties
Compound ID
E3L052670
Internal ID
BDB052670
Molecular formula
C17H11BrCl2N2O3
Molecular weight
442.096000
Exact mass
439.933010
XLogP
4.5699
TPSA
58.9700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
WFWZTHILOPGFPK-UHFFFAOYSA-N
SMILES
CC(=O)ON=C1C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Br)cc21
Aliases
BDBM50326013 (preferred) BDBM50326013 (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:BDBM50326013 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50326013 Open - 10.1038/nchembio.2007.43 PMID: 17948018
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)ON=C1C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052670/BDB052670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052670/BDB052670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052670/BDB052670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052670/BDB052670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052670/BDB052670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50326013 IC50 880 nM Moderate DOI: 10.1038/nchembio.2007.43
PMID: 17948018 		1