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TRI-611

E3L067435
Internal ID: LIG002005
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG002005/LIG002005.sdf
Basic Properties
Compound ID
E3L067435
Internal ID
LIG002005
Molecular formula
C21H16N4O5
Molecular weight
404.376000
Exact mass
-
XLogP
0.8900
TPSA
109.6600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / -
Activity summary
1 activity record(s) imported
InChIKey
XGNIJIQFXVUHJG-AWEZNQCLSA-N
SMILES
O=C1CC[C@H](N2C(=O)Oc3ccc(Cc4onc(n4)c5ccccc5)cc23)C(=O)N1
Aliases
A1CRM (code) TRI611 (code)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 molecular_glue molecular_glue Yes Yes high PDB:9XZG:A1CRM high
Cryo-EM structure of the ALK:TRI-611:CRBN/DDB1 ternary complex; TRI-611 recruits ALK to CRBN.
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
PDB 9XZG:A1CRM Open Download 10.1038/s41586-026-10998-3
literature TRI-611 Open - 10.1038/s41586-026-10998-3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES not_needed Reference O=C1CC[C@H](N2C(=O)Oc3ccc(Cc4onc(n4)c5ccccc5)cc23)C(=O)N1 Canonical isomeric SMILES from RCSB A1CRM.
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG002005/LIG002005.sdf Official RCSB A1CRM ideal coordinates; suitable as the initial docking conformer.
Activity
Target Source Assay Result Potency Literature Records
ALK
Q9UM73
Neo-substrate 		literature:TRI-611 other - - 1