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BDBM235321

E3L011164
Internal ID: BDB011164
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011164/BDB011164.sdf
Basic Properties
Compound ID
E3L011164
Internal ID
BDB011164
Molecular formula
C17H18FN3O3
Molecular weight
331.347000
Exact mass
331.133220
XLogP
2.0995
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
WIXFQAYAKRUUGT-UHFFFAOYSA-N
SMILES
CCn1c(=O)c2cnc3c(OC)cccc3c2n(CCCF)c1=O
Aliases
BDBM235321 (preferred) 3-Ethyl-1-(3-fluoropropyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235321 (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:BDBM235321 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235321 Open - 10.7270/Q2RV0QRM
PubChem CID58329398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c2cnc3c(OC)cccc3c2n(CCCF)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011164/BDB011164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011164/BDB011164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011164/BDB011164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011164/BDB011164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011164/BDB011164.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:BDBM235321 IC50 900 nM Moderate DOI: 10.7270/Q2RV0QRM 1