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BDBM135815

E3L005941
Internal ID: BDB005941
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005941/BDB005941.sdf
Basic Properties
Compound ID
E3L005941
Internal ID
BDB005941
Molecular formula
C22H21N3O3S
Molecular weight
407.495000
Exact mass
407.130363
XLogP
4.1942
TPSA
66.1200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
XBMCCMKXNQMPDO-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cc(C)cs3)c(=O)n(C3CCCC3)c12
Aliases
BDBM135815 (preferred) 1-Cyclopentyl-7-methoxy-3-(4-methyl-thiophen-2-yl)-1H-pyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM135815 (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:BDBM135815 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135815 Open - 10.7270/Q2RV0QRM
PubChem CID58329473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1ncc1c(=O)n(-c3cc(C)cs3)c(=O)n(C3CCCC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005941/BDB005941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005941/BDB005941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005941/BDB005941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005941/BDB005941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005941/BDB005941.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:BDBM135815 IC50 30 nM High DOI: 10.7270/Q2RV0QRM 1