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17

E3L067089
Internal ID: LIG001659
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001659/LIG001659.sdf
Basic Properties
Compound ID
E3L067089
Internal ID
LIG001659
Molecular formula
C43H47F3N8O7
Molecular weight
844.892000
Exact mass
844.351981
XLogP
5.8251
TPSA
177.0900
HBA / HBD
11 / 3
Rotatable bonds
14
Heavy atoms / rings
61 / 8
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
VPXGVLREMMWXOO-LXKXFIAUSA-N
SMILES
COc1cc2nn([C@H]3CC[C@H](CN(C)CCCO[C@H]4C[C@H](Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
17 (preferred) BDBM50639842 (source_id) MolGlueDB:742 (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:BDBM50639842 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB742 Open -
BindingDB BDBM50639842 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639842 BDBM50639842 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](CN(C)CCCO[C@H]4C[C@H](Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001659/LIG001659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001659/LIG001659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001659/LIG001659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001659/LIG001659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001659/LIG001659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639842 IC50 23 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1