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BDBM135820

E3L005946
Internal ID: BDB005946
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005946/BDB005946.sdf
Basic Properties
Compound ID
E3L005946
Internal ID
BDB005946
Molecular formula
C23H21ClN4O5S
Molecular weight
500.964000
Exact mass
500.092118
XLogP
2.5690
TPSA
103.5000
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
QBTZSDNOQVLDBB-MRXNPFEDSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@@H]3CCN(S(C)(=O)=O)C3)c12
Aliases
BDBM135820 (preferred) 3-(3-Chloro-phenyl)-1-((R)-1-methanesulfonyl-pyrrolidin-3-yl)-7-methoxy-1H-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM135820 (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:BDBM135820 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135820 Open - 10.7270/Q2RV0QRM
PubChem CID58329426 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([C@@H]3CCN(S(C)(=O)=O)C3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005946/BDB005946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005946/BDB005946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005946/BDB005946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005946/BDB005946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005946/BDB005946.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:BDBM135820 IC50 29 nM High DOI: 10.7270/Q2RV0QRM 1