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BDBM235375

E3L011186
Internal ID: BDB011186
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011186/BDB011186.sdf
Basic Properties
Compound ID
E3L011186
Internal ID
BDB011186
Molecular formula
C29H30N4O7
Molecular weight
546.580000
Exact mass
546.211449
XLogP
4.0099
TPSA
114.1200
HBA / HBD
8 / 0
Rotatable bonds
3
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
MYNFJASRUQCJTA-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCO4)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c12
Aliases
BDBM235375 (preferred) 4-(3-Benzo[1,3]dioxol-5-yl-7-methoxy-2,4-dioxo-3,4-dihydro-2H-pyrimido[5,4-c]quinolin-1-yl)-piperidine-1-carboxylic acid tert-butyl ester (source_name) BDBM235375 (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:BDBM235375 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235375 Open - 10.7270/Q2RV0QRM
PubChem CID58329465 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(C3CCN(C(=O)OC(C)(C)C)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011186/BDB011186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011186/BDB011186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011186/BDB011186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011186/BDB011186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011186/BDB011186.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:BDBM235375 IC50 1 nM Very high DOI: 10.7270/Q2RV0QRM 1