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Ldn-57444

E3L058623
Internal ID: BDB058623
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB058623/BDB058623.sdf
Basic Properties
Compound ID
E3L058623
Internal ID
BDB058623
Molecular formula
C17H11Cl3N2O3
Molecular weight
397.645000
Exact mass
395.983525
XLogP
4.4608
TPSA
58.9700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 400.00000000 nM
1 activity record(s) imported
InChIKey
OPQRFPHLZZPCCH-PGMHBOJBSA-N
SMILES
CC(=O)O/N=C1\C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Cl)cc21
Aliases
BDBM50514120 (preferred) Ldn-57444 (source_name) BDBM50514120 (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:BDBM50514120 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514120 Open - 10.1021/acs.jmedchem.9b01138 PMID: 31682427
PubChem CID16760696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)O/N=C1\C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058623/BDB058623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058623/BDB058623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058623/BDB058623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058623/BDB058623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058623/BDB058623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50514120 Ki 400 nM Moderate DOI: 10.1021/acs.jmedchem.9b01138
PMID: 31682427 		1