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US10144731, Example 159

E3L013519
Internal ID: BDB013519
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013519/BDB013519.sdf
Basic Properties
Compound ID
E3L013519
Internal ID
BDB013519
Molecular formula
C23H26N2O6S
Molecular weight
458.536000
Exact mass
458.151158
XLogP
2.4611
TPSA
102.0100
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
CQOQRYVBFZKAPT-VXLWULRPSA-N
SMILES
CNC(=O)CCC1CC(=O)O[C@H]2CN(Cc3cc1ccc3C)S(=O)(=O)c1ccccc1O2
Aliases
BDBM304851 (preferred) US10144731, Example 159 (source_name) BDBM304851 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM304851 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304851 Open - 10.7270/Q25X2C17
PubChem CID118188811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CCC1CC(=O)O[C@H]2CN(Cc3cc1ccc3C)S(=O)(=O)c1ccccc1O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013519/BDB013519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013519/BDB013519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013519/BDB013519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013519/BDB013519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013519/BDB013519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304851 IC50 55 nM High DOI: 10.7270/Q25X2C17 1