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BDBM235358

E3L011172
Internal ID: BDB011172
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011172/BDB011172.sdf
Basic Properties
Compound ID
E3L011172
Internal ID
BDB011172
Molecular formula
C24H20ClF2N3O3
Molecular weight
471.891000
Exact mass
471.116126
XLogP
5.1130
TPSA
66.1200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
JUOMAZJAWFVNCD-UHFFFAOYSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(F)(F)CC3)c12
Aliases
BDBM235358 (preferred) 3-(3-Chlorophenyl)-1-(4,4-difluorocyclohexyl)-7-methoxypyrimido[5,4-c]quinoline-2,4-dione (source_name) BDBM235358 (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:BDBM235358 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235358 Open - 10.7270/Q2RV0QRM
PubChem CID58329427 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(F)(F)CC3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011172/BDB011172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011172/BDB011172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011172/BDB011172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011172/BDB011172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011172/BDB011172.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:BDBM235358 IC50 2 nM Very high DOI: 10.7270/Q2RV0QRM 1