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BDBM235366

E3L011180
Internal ID: BDB011180
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011180/BDB011180.sdf
Basic Properties
Compound ID
E3L011180
Internal ID
BDB011180
Molecular formula
C27H27ClN4O7S2
Molecular weight
619.121000
Exact mass
618.100969
XLogP
2.5164
TPSA
137.6400
HBA / HBD
8 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
HYQJMZNWNFLLRO-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)C4CCS(=O)(=O)C4)CC3)c12
Aliases
BDBM235366 (preferred) 3-(3-Chloro-phenyl)-1-[1-(1,1-dioxo-tetrahydro-thiophene-3-sulfonyl)-piperidin-4-yl]-7-methoxy-1h-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235366 (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:BDBM235366 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235366 Open - 10.7270/Q2RV0QRM
PubChem CID44187607 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)C4CCS(=O)(=O)C4)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011180/BDB011180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011180/BDB011180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011180/BDB011180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011180/BDB011180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011180/BDB011180.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:BDBM235366 IC50 0.4 nM Very high DOI: 10.7270/Q2RV0QRM 1