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26

E3L065751
Internal ID: LIG000321
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000321/LIG000321.sdf
Basic Properties
Compound ID
E3L065751
Internal ID
LIG000321
Molecular formula
C44H45F5N8O5
Molecular weight
860.885000
Exact mass
860.343308
XLogP
7.3768
TPSA
158.6300
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
62 / 9
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
DSZVFSMDHQLFKQ-ZBTZYFEDSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(C[C@H]6CC[C@H](n7cc8cc(NC(=O)c9cccc(C(F)(F)F)n9)c(C(F)F)cc8n7)CC6)CC5)C4)c3C2=O)C(=O)N1
Aliases
26 (preferred) BDBM50639850 (source_id) MolGlueDB:982 (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:BDBM50639850 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB982 Open -
BindingDB BDBM50639850 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639850 BDBM50639850 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 O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(C[C@H]6CC[C@H](n7cc8cc(NC(=O)c9cccc(C(F)(F)F)n9)c(C(F)F)cc8n7)CC6)CC5)C4)c3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000321/LIG000321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000321/LIG000321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000321/LIG000321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000321/LIG000321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000321/LIG000321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639850 IC50 58 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1