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BDBM135818

E3L005944
Internal ID: BDB005944
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005944/BDB005944.sdf
Basic Properties
Compound ID
E3L005944
Internal ID
BDB005944
Molecular formula
C24H23ClN4O5S
Molecular weight
514.991000
Exact mass
514.107769
XLogP
2.9591
TPSA
103.5000
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
MUQKVPSLHRVESB-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(C)(=O)=O)CC3)c12
Aliases
BDBM135818 (preferred) 3-(3-Chloro-phenyl)-1-(1-methanesulfonyl-piperidin-4-yl)-7-methoxy-1H-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM135818 (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:BDBM135818 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135818 Open - 10.7270/Q2RV0QRM
PubChem CID44187421 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(C3CCN(S(C)(=O)=O)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005944/BDB005944.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005944/BDB005944.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005944/BDB005944.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005944/BDB005944.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005944/BDB005944.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:BDBM135818 IC50 2.4 nM Very high DOI: 10.7270/Q2RV0QRM 1