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BDBM235355

E3L011171
Internal ID: BDB011171
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011171/BDB011171.sdf
Basic Properties
Compound ID
E3L011171
Internal ID
BDB011171
Molecular formula
C23H23N3O3
Molecular weight
389.455000
Exact mass
389.173942
XLogP
3.8177
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
QEHLDAILVPJKJD-UHFFFAOYSA-N
SMILES
CCCCn1c(=O)n(-c2cccc(C)c2)c(=O)c2cnc3c(OC)cccc3c21
Aliases
BDBM235355 (preferred) 1-Butyl-7-methoxy-3-m-tolyl-1H-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235355 (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:BDBM235355 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235355 Open - 10.7270/Q2RV0QRM
PubChem CID58329428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCn1c(=O)n(-c2cccc(C)c2)c(=O)c2cnc3c(OC)cccc3c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011171/BDB011171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011171/BDB011171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011171/BDB011171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011171/BDB011171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011171/BDB011171.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:BDBM235355 IC50 1 nM Very high DOI: 10.7270/Q2RV0QRM 1