< Back to small molecule database

TS-011

E3L003788
Internal ID: BDB003788
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB003788/BDB003788.sdf
Basic Properties
Compound ID
E3L003788
Internal ID
BDB003788
Molecular formula
C11H14ClN3O2
Molecular weight
255.705000
Exact mass
255.077454
XLogP
1.8152
TPSA
57.0900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ZTXADXBIGLLOFX-UHFFFAOYSA-N
SMILES
ONC=Nc1ccc(N2CCOCC2)c(Cl)c1
Aliases
BDBM86694 (preferred) TS-011 (source_name) BDBM86694 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q99732 LITAF;PIG7;SIMPLE
Lipopolysaccharide-induced tumor necrosis factor-alpha factor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM86694 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM86694 Open - 10.1124/jpet.105.083964 PMID: 15831442
PubChem CID9816527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready ONC=Nc1ccc(N2CCOCC2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003788/BDB003788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003788/BDB003788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003788/BDB003788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003788/BDB003788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003788/BDB003788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Q99732
E3 ligase component 		BindingDB:BDBM86694 Ki >10000 nM Low DOI: 10.1124/jpet.105.083964
PMID: 15831442 		1