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BDBM235320

E3L011163
Internal ID: BDB011163
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011163/BDB011163.sdf
Basic Properties
Compound ID
E3L011163
Internal ID
BDB011163
Molecular formula
C21H23N3O5
Molecular weight
397.431000
Exact mass
397.163771
XLogP
2.3982
TPSA
92.4200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
QVFKSVSVSZNHBI-UHFFFAOYSA-N
SMILES
CCOC(=O)Cn1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O
Aliases
BDBM235320 (preferred) (1-Cyclopentyl-7-methoxy-2,4-dioxo-1,4-dihydro-2H-pyrimido[5,4-c]quinolin-3-yl)-acetic acid ethyl ester (source_name) BDBM235320 (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:BDBM235320 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235320 Open - 10.7270/Q2RV0QRM
PubChem CID58329386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Cn1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011163/BDB011163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011163/BDB011163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011163/BDB011163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011163/BDB011163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011163/BDB011163.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:BDBM235320 IC50 1000 nM Moderate DOI: 10.7270/Q2RV0QRM 1