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BDBM235364

E3L011178
Internal ID: BDB011178
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011178/BDB011178.sdf
Basic Properties
Compound ID
E3L011178
Internal ID
BDB011178
Molecular formula
C25H26ClN5O5S
Molecular weight
544.033000
Exact mass
543.134318
XLogP
2.8059
TPSA
106.7400
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
VBDPBRNLIHHGNF-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)N(C)C)CC3)c12
Aliases
BDBM235364 (preferred) 4-[3-(3-Chloro-phenyl)-7-methoxy-2,4-dioxo-3,4-dihydro-2H-pyrimido[5,4-c]quinolin-1-yl]-piperidine-1-sulfonic acid dimethylamide (source_name) BDBM235364 (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:BDBM235364 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235364 Open - 10.7270/Q2RV0QRM
PubChem CID58329413 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(=O)(=O)N(C)C)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011178/BDB011178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011178/BDB011178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011178/BDB011178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011178/BDB011178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011178/BDB011178.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:BDBM235364 IC50 0.4 nM Very high DOI: 10.7270/Q2RV0QRM 1