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BDBM235363

E3L011177
Internal ID: BDB011177
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011177/BDB011177.sdf
Basic Properties
Compound ID
E3L011177
Internal ID
BDB011177
Molecular formula
C26H27ClN4O5S
Molecular weight
543.045000
Exact mass
542.139069
XLogP
3.7377
TPSA
103.5000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
XUUYDWPUWOPVDD-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)C(C)C)CC3)c12
Aliases
BDBM235363 (preferred) 3-(3-Chlorophenyl)-7-methoxy-1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235363 (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:BDBM235363 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235363 Open - 10.7270/Q2RV0QRM
PubChem CID58329456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)C(C)C)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011177/BDB011177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011177/BDB011177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011177/BDB011177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011177/BDB011177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011177/BDB011177.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:BDBM235363 IC50 0.4 nM Very high DOI: 10.7270/Q2RV0QRM 1