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BDBM135819

E3L005945
Internal ID: BDB005945
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005945/BDB005945.sdf
Basic Properties
Compound ID
E3L005945
Internal ID
BDB005945
Molecular formula
C25H22ClN3O5
Molecular weight
479.920000
Exact mass
479.124798
XLogP
4.1785
TPSA
103.4200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
VLSIAPYZDCCBPU-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(C(=O)O)CC3)c12
Aliases
BDBM135819 (preferred) 4-[3-(3-Chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]cyclohexane-1-carboxylic acid (source_name) BDBM135819 (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:BDBM135819 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135819 Open - 10.7270/Q2RV0QRM
PubChem CID44137274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(C(=O)O)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005945/BDB005945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005945/BDB005945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005945/BDB005945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005945/BDB005945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005945/BDB005945.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:BDBM135819 IC50 1 nM Very high DOI: 10.7270/Q2RV0QRM 1