< Back to small molecule database

BDBM135824

E3L005948
Internal ID: BDB005948
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005948/BDB005948.sdf
Basic Properties
Compound ID
E3L005948
Internal ID
BDB005948
Molecular formula
C25H25ClN4O5S
Molecular weight
529.018000
Exact mass
528.123419
XLogP
3.3955
TPSA
112.2900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
QMGJUCFLYMBHRX-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(NS(C)(=O)=O)CC3)c12
Aliases
BDBM135824 (preferred) N-[4-[3-(3-chlorophenyl)-7-methoxy-2,4-dioxopyrimido[5,4-c]quinolin-1-yl]cyclohexyl]methanesulfonamide (source_name) BDBM135824 (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:BDBM135824 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135824 Open - 10.7270/Q2RV0QRM
PubChem CID59419559 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(NS(C)(=O)=O)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005948/BDB005948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005948/BDB005948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005948/BDB005948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005948/BDB005948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005948/BDB005948.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:BDBM135824 IC50 6 nM Very high DOI: 10.7270/Q2RV0QRM 1