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BDBM235305

E3L011155
Internal ID: BDB011155
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011155/BDB011155.sdf
Basic Properties
Compound ID
E3L011155
Internal ID
BDB011155
Molecular formula
C19H20ClN3O3
Molecular weight
373.840000
Exact mass
373.119319
XLogP
3.5084
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
SJDNWMAHIOSFDW-UHFFFAOYSA-N
SMILES
CCn1c(=O)c2cnc3c(OC)cc(Cl)cc3c2n(C2CCCC2)c1=O
Aliases
BDBM235305 (preferred) 9-Chloro-1-cyclopentyl-3-ethyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235305 (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:BDBM235305 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235305 Open - 10.7270/Q2RV0QRM
PubChem CID58329400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c2cnc3c(OC)cc(Cl)cc3c2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011155/BDB011155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011155/BDB011155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011155/BDB011155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011155/BDB011155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011155/BDB011155.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:BDBM235305 IC50 3500 nM Low DOI: 10.7270/Q2RV0QRM 1