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BDBM235281

E3L011149
Internal ID: BDB011149
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011149/BDB011149.sdf
Basic Properties
Compound ID
E3L011149
Internal ID
BDB011149
Molecular formula
C22H21N3O5
Molecular weight
407.426000
Exact mass
407.148121
XLogP
2.7463
TPSA
84.5800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 14200.00000000 nM
1 activity record(s) imported
InChIKey
HBWXXRCASVTUIK-UHFFFAOYSA-N
SMILES
CCn1c(=O)c2cnc3c(OC)cccc3c2n(-c2ccc(OC)c(OC)c2)c1=O
Aliases
BDBM235281 (preferred) 1-(3,4-Dimethoxyphenyl)-3-ethyl-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235281 (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:BDBM235281 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235281 Open - 10.7270/Q2RV0QRM
PubChem CID44187057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c2cnc3c(OC)cccc3c2n(-c2ccc(OC)c(OC)c2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011149/BDB011149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011149/BDB011149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011149/BDB011149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011149/BDB011149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011149/BDB011149.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:BDBM235281 IC50 14200 nM Low DOI: 10.7270/Q2RV0QRM 1