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BDBM235312

E3L011159
Internal ID: BDB011159
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011159/BDB011159.sdf
Basic Properties
Compound ID
E3L011159
Internal ID
BDB011159
Molecular formula
C21H25N3O3
Molecular weight
367.449000
Exact mass
367.189592
XLogP
3.8061
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
NBFTZVSMVCSLPI-UHFFFAOYSA-N
SMILES
CCC(C)n1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O
Aliases
BDBM235312 (preferred) 3-sec-Butyl-1-cyclopentyl-7-methoxy-1H-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235312 (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:BDBM235312 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235312 Open - 10.7270/Q2RV0QRM
PubChem CID58329445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)n1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011159/BDB011159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011159/BDB011159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011159/BDB011159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011159/BDB011159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011159/BDB011159.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:BDBM235312 IC50 450 nM Moderate DOI: 10.7270/Q2RV0QRM 1