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VVD-065

E3L067437
Internal ID: LIG002007
MGD Activity data available Local docking-ready structure
Dock with Q14145
Structure
/compound_structures/ligand_db/generated/LIG002007/LIG002007.sdf
Basic Properties
Compound ID
E3L067437
Internal ID
LIG002007
Molecular formula
C16H18ClN5O2
Molecular weight
347.806000
Exact mass
347.114902
XLogP
2.0841
TPSA
94.2300
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
1 activity record(s) imported
InChIKey
HFRULTGTUQPJLO-ZDUSSCGKSA-N
SMILES
CCC(=O)N1CCOCC1c1cc(Cl)cc(-c2ncnc(N)n2)c1
Aliases
A1BCT (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		 covalent_binder molecular_glue Yes Yes exclude PDB:9DU7:A1BCT high
VVD-065 covalently engages KEAP1 Cys151 and allosterically promotes KEAP1-CUL3 assembly. Current standard docking is non-covalent.
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
PDB 9DU7:A1BCT Open Download 10.1158/2159-8290.CD-25-1187 PMID: 41417010
literature VVD-065 Open - 10.1158/2159-8290.CD-25-1187 PMID: 41417010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES not_needed Reference CCC(=O)N1CCOCC1c1cc(Cl)cc(-c2ncnc(N)n2)c1 Canonical isomeric SMILES.
generated_3d SDF prepared Local 3D input public/compound_structures/ligand_db/generated/LIG002007/LIG002007.sdf Experimental-ligand coordinates are displayed, but ordinary non-covalent docking is disabled.
Activity
Target Source Assay Result Potency Literature Records
NRF2
Q16236
Neo-substrate 		literature:VVD-065 other - - 1