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BDBM235388

E3L011197
Internal ID: BDB011197
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011197/BDB011197.sdf
Basic Properties
Compound ID
E3L011197
Internal ID
BDB011197
Molecular formula
C25H23ClN4O5
Molecular weight
494.935000
Exact mass
494.135698
XLogP
3.7659
TPSA
95.6600
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 50000.00000000 nM
1 activity record(s) imported
InChIKey
NZIWLTJRFGAVRA-UHFFFAOYSA-N
SMILES
COC(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1
Aliases
BDBM235388 (preferred) Methyl 4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]piperidine-1-carboxylate (source_name) BDBM235388 (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:BDBM235388 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235388 Open - 10.7270/Q2RV0QRM
PubChem CID58329377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011197/BDB011197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011197/BDB011197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011197/BDB011197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011197/BDB011197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011197/BDB011197.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:BDBM235388 IC50 50000 nM Low DOI: 10.7270/Q2RV0QRM 1