< Back to small molecule database

BDBM235347

E3L011169
Internal ID: BDB011169
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011169/BDB011169.sdf
Basic Properties
Compound ID
E3L011169
Internal ID
BDB011169
Molecular formula
C25H25N3O3
Molecular weight
415.493000
Exact mass
415.189592
XLogP
4.3867
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
PUVOZFSDIYNDGR-UHFFFAOYSA-N
SMILES
CCc1cccc(-n2c(=O)c3cnc4c(OC)cccc4c3n(C3CCCC3)c2=O)c1
Aliases
BDBM235347 (preferred) 1-Cyclopentyl-3-(3-ethyl-phenyl)-7-methoxy-1H-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235347 (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:BDBM235347 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235347 Open - 10.7270/Q2RV0QRM
PubChem CID58329404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(-n2c(=O)c3cnc4c(OC)cccc4c3n(C3CCCC3)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011169/BDB011169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011169/BDB011169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011169/BDB011169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011169/BDB011169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011169/BDB011169.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:BDBM235347 IC50 6 nM Very high DOI: 10.7270/Q2RV0QRM 1