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BDBM235308

E3L011157
Internal ID: BDB011157
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011157/BDB011157.sdf
Basic Properties
Compound ID
E3L011157
Internal ID
BDB011157
Molecular formula
C19H18F3N3O3
Molecular weight
393.365000
Exact mass
393.130026
XLogP
3.7450
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
LQKZFQQCAIABHJ-UHFFFAOYSA-N
SMILES
CCn1c(=O)c2cnc3c(OC(F)(F)F)cccc3c2n(C2CCCC2)c1=O
Aliases
BDBM235308 (preferred) 1-Cyclopentyl-3-ethyl-7-(trifluoromethoxy)pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235308 (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:BDBM235308 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235308 Open - 10.7270/Q2RV0QRM
PubChem CID58329462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c2cnc3c(OC(F)(F)F)cccc3c2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011157/BDB011157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011157/BDB011157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011157/BDB011157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011157/BDB011157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011157/BDB011157.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:BDBM235308 IC50 3600 nM Low DOI: 10.7270/Q2RV0QRM 1