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US10085990, Example 113

E3L011192
Internal ID: BDB011192
Activity data available Local docking-ready structure
Dock with Q99732
Structure
/e3_file/ligand_db/generated/BDB011192/BDB011192.sdf
Basic Properties
Compound ID
E3L011192
Internal ID
BDB011192
Molecular formula
C27H27ClN4O5
Molecular weight
522.989000
Exact mass
522.166998
XLogP
4.5445
TPSA
95.6600
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
CTKRVYLHFHYHOK-GOSISDBHSA-N
SMILES
COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@@H]3CCN(C(=O)OC(C)(C)C)C3)c12
Aliases
BDBM235381 (preferred) US10085990, Example 113 (source_name) BDBM235381 (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:BDBM235381 medium
; target=Lipopolysaccharide-induced tumor necrosis factor-alpha factor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM235381 Open - 10.7270/Q2RV0QRM
PubChem CID58329446 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(C(=O)OC(C)(C)C)C3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011192/BDB011192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011192/BDB011192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011192/BDB011192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011192/BDB011192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011192/BDB011192.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:BDBM235381 IC50 0.3 nM Very high DOI: 10.7270/Q2RV0QRM 1