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BDBM235294

E3L011153
Internal ID: BDB011153
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011153/BDB011153.sdf
Basic Properties
Compound ID
E3L011153
Internal ID
BDB011153
Molecular formula
C18H21N3O3
Molecular weight
327.384000
Exact mass
327.158292
XLogP
2.5400
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 390.00000000 nM
1 activity record(s) imported
InChIKey
MYTFCNPKIZVZPE-UHFFFAOYSA-N
SMILES
CCCCn1c(=O)n(CC)c(=O)c2cnc3c(OC)cccc3c21
Aliases
BDBM235294 (preferred) 1-Butyl-3-ethyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235294 (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:BDBM235294 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235294 Open - 10.7270/Q2RV0QRM
PubChem CID58329460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCn1c(=O)n(CC)c(=O)c2cnc3c(OC)cccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011153/BDB011153.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011153/BDB011153.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011153/BDB011153.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011153/BDB011153.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011153/BDB011153.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:BDBM235294 IC50 390 nM Moderate DOI: 10.7270/Q2RV0QRM 1