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BDBM135812

E3L005938
Internal ID: BDB005938
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB005938/BDB005938.sdf
Basic Properties
Compound ID
E3L005938
Internal ID
BDB005938
Molecular formula
C18H18ClN3O2
Molecular weight
343.814000
Exact mass
343.108754
XLogP
3.4998
TPSA
56.8900
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
RNTPXDNXVJTNNP-UHFFFAOYSA-N
SMILES
CCn1c(=O)c2cnc3c(Cl)cccc3c2n(C2CCCC2)c1=O
Aliases
BDBM135812 (preferred) 7-Chloro-1-cyclopentyl-3-ethylpyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM135812 (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:BDBM135812 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135812 Open - 10.7270/Q2RV0QRM
PubChem CID58329477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(=O)c2cnc3c(Cl)cccc3c2n(C2CCCC2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005938/BDB005938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005938/BDB005938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005938/BDB005938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005938/BDB005938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005938/BDB005938.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:BDBM135812 IC50 2500 nM Low DOI: 10.7270/Q2RV0QRM 1