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20

E3L066239
Internal ID: LIG000809
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000809/LIG000809.sdf
Basic Properties
Compound ID
E3L066239
Internal ID
LIG000809
Molecular formula
C46H51F3N8O7
Molecular weight
884.957000
Exact mass
884.383281
XLogP
6.1864
TPSA
188.0900
HBA / HBD
11 / 4
Rotatable bonds
11
Heavy atoms / rings
64 / 9
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
KLKZEZBWHOQDRM-FDNLEIHHSA-N
SMILES
CC(C)(O)c1cc2nn([C@H]3CC[C@H](CN4CCC(O[C@H]5C[C@H](Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
20 (preferred) BDBM50639845 (source_id) MolGlueDB:123 (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:BDBM50639845 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB123 Open -
BindingDB BDBM50639845 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639845 BDBM50639845 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 CC(C)(O)c1cc2nn([C@H]3CC[C@H](CN4CCC(O[C@H]5C[C@H](Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000809/LIG000809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000809/LIG000809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000809/LIG000809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000809/LIG000809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000809/LIG000809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639845 IC50 26 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1