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27

E3L066175
Internal ID: LIG000745
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000745/LIG000745.sdf
Basic Properties
Compound ID
E3L066175
Internal ID
LIG000745
Molecular formula
C43H45F3N8O6
Molecular weight
826.877000
Exact mass
826.341416
XLogP
6.0577
TPSA
167.8600
HBA / HBD
10 / 3
Rotatable bonds
11
Heavy atoms / rings
60 / 9
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
JSUPGKUFXBNOPG-SCXZZJSSSA-N
SMILES
COc1cc2nn([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
27 (preferred) BDBM50639851 (source_id) MolGlueDB:743 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50639851 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB743 Open -
BindingDB BDBM50639851 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639851 BDBM50639851 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nn([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000745/LIG000745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000745/LIG000745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000745/LIG000745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000745/LIG000745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000745/LIG000745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639851 IC50 27 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1