< Back to small molecule database

BDBM50271098

E3L050539
Internal ID: BDB050539
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB050539/BDB050539.sdf
Basic Properties
Compound ID
E3L050539
Internal ID
BDB050539
Molecular formula
C20H16BrCl2NO3
Molecular weight
469.162000
Exact mass
466.969061
XLogP
5.2830
TPSA
57.6100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
WHVAGTFDMKXLRY-UHFFFAOYSA-N
SMILES
CC(=O)C1=C(O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1c1ccc(Br)cc1
Aliases
BDBM50271098 (preferred) 3-acetyl-2-(4-bromophenyl)-1-[2-(3,4-dichlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one (source_name) BDBM50271098 (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:BDBM50271098 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271098 Open - 10.1021/acs.jmedchem.7b00498 PMID: 28768102
PubChem CID46830074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C1=C(O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050539/BDB050539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050539/BDB050539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050539/BDB050539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050539/BDB050539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050539/BDB050539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50271098 IC50 >200000 nM Low DOI: 10.1021/acs.jmedchem.7b00498
PMID: 28768102 		1