< Back to small molecule database

ARV-393

E3L067439
Internal ID: LIG002009
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/compound_structures/ligand_db/generated/LIG002009/LIG002009.sdf
Basic Properties
Compound ID
E3L067439
Internal ID
LIG002009
Molecular formula
C46H53ClFN9O7
Molecular weight
898.437000
Exact mass
897.374051
XLogP
5.1903
TPSA
180.3300
HBA / HBD
13 / 3
Rotatable bonds
12
Heavy atoms / rings
64 / 9
Activity summary
1 activity record(s) imported
InChIKey
ZOGOEUHUEFKKTD-UHFFFAOYSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
Aliases
Zaloblideg (synonym) ARV393 (code)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon
recruiter full_protac Yes Yes exclude PubChem:CID166077922 high
ARV-393 recruits CRBN to induce BCL6 ubiquitination and degradation. Docking is disabled until authoritative complete stereochemistry is available.
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
PubChem CID166077922 Open Download
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES not_needed Reference CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O Canonical structure; PubChem does not specify stereochemistry for all possible centers.
generated_3d SDF prepared Local 3D input public/compound_structures/ligand_db/generated/LIG002009/LIG002009.sdf Representative 3D visualization generated from PubChem connectivity; public stereochemistry is incomplete, so docking is disabled.
Activity
Target Source Assay Result Potency Literature Records
BCL6
P41182
Neo-substrate
PubChem:CID166077922 other - - 1