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DGY-04-091

E3L067113
Internal ID: LIG001683
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/LIG001683/LIG001683.sdf
Basic Properties
Compound ID
E3L067113
Internal ID
LIG001683
Molecular formula
C26H28N4O5S
Molecular weight
508.600000
Exact mass
508.178041
XLogP
3.7126
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
No standardized activity value was imported for this source record.
InChIKey
VVWDXVKKAYFKNL-QFIPXVFZSA-N
SMILES
COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
Aliases
DGY-04-091 (preferred) e3_ligand:99 (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		 direct_binder e3_ligand Yes Yes medium e3_ligand:99 high
KEAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 99 Open -
BindingDB
Related evidence		 BDBM304837 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
same_connectivity_stereo_or_protonation_diff; Tanimoto 1.000000
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM304837 BDBM304837 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant 1.000000
chiral 1.000000 		Morgan non-chiral Tanimoto >= 0.95; retained for SAR/stereo review
BindingDB:BDBM304837 BDBM304837 same_connectivity_stereo_or_protonation_diff keep_bindingdb_stereo_or_protonation_variant - Connectivity InChIKey matches, but full InChIKey/isomeric SMILES differs
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001683/LIG001683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001683/LIG001683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001683/LIG001683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001683/LIG001683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001683/LIG001683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.