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BDBM235380

E3L011191
Internal ID: BDB011191
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011191/BDB011191.sdf
Basic Properties
Compound ID
E3L011191
Internal ID
BDB011191
Molecular formula
C24H23N3O5S
Molecular weight
465.531000
Exact mass
465.135842
XLogP
3.2278
TPSA
100.2600
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
LTRCCXKUSQMIAV-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(S(C)(=O)=O)c3)c(=O)n(C3CCCC3)c12
Aliases
BDBM235380 (preferred) 1-Cyclopentyl-7-methoxy-3-(3-methylsulfonylphenyl)pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235380 (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:BDBM235380 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235380 Open - 10.7270/Q2RV0QRM
PubChem CID58329412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1ncc1c(=O)n(-c3cccc(S(C)(=O)=O)c3)c(=O)n(C3CCCC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011191/BDB011191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011191/BDB011191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011191/BDB011191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011191/BDB011191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011191/BDB011191.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:BDBM235380 IC50 280 nM Moderate DOI: 10.7270/Q2RV0QRM 1