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BDBM235376

E3L011187
Internal ID: BDB011187
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011187/BDB011187.sdf
Basic Properties
Compound ID
E3L011187
Internal ID
BDB011187
Molecular formula
C24H22N4O5
Molecular weight
446.463000
Exact mass
446.159020
XLogP
2.3624
TPSA
96.6100
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
LEKCAWLPDVDUQR-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCO4)c(=O)n(C3CCNCC3)c12
Aliases
BDBM235376 (preferred) 3-(1,3-Benzodioxol-5-yl)-7-methoxy-1-piperidin-4-ylpyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235376 (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:BDBM235376 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235376 Open - 10.7270/Q2RV0QRM
PubChem CID58329449 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCO4)c(=O)n(C3CCNCC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011187/BDB011187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011187/BDB011187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011187/BDB011187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011187/BDB011187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011187/BDB011187.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:BDBM235376 IC50 450 nM Moderate DOI: 10.7270/Q2RV0QRM 1