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BDBM135813

E3L005939
Internal ID: BDB005939
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005939/BDB005939.sdf
Basic Properties
Compound ID
E3L005939
Internal ID
BDB005939
Molecular formula
C21H25N3O2
Molecular weight
351.450000
Exact mass
351.194677
XLogP
3.7989
TPSA
56.8900
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
IAIFPELWEXGBKC-UHFFFAOYSA-N
SMILES
CCCc1cccc2c1ncc1c(=O)n(CC)c(=O)n(C3CCCC3)c12
Aliases
BDBM135813 (preferred) 1-Cyclopentyl-3-ethyl-7-propylpyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM135813 (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:BDBM135813 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135813 Open - 10.7270/Q2RV0QRM
PubChem CID58329390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cccc2c1ncc1c(=O)n(CC)c(=O)n(C3CCCC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005939/BDB005939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005939/BDB005939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005939/BDB005939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005939/BDB005939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005939/BDB005939.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:BDBM135813 IC50 2600 nM Low DOI: 10.7270/Q2RV0QRM 1