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6

E3L065453
Internal ID: LIG000023
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000023/LIG000023.sdf
Basic Properties
Compound ID
E3L065453
Internal ID
LIG000023
Molecular formula
C39H42F3N7O6
Molecular weight
761.802000
Exact mass
761.314867
XLogP
6.1738
TPSA
175.6200
HBA / HBD
9 / 4
Rotatable bonds
15
Heavy atoms / rings
55 / 6
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
AIYLTRIUQAADGD-UHFFFAOYSA-N
SMILES
CC(C)(O)c1cc2c(cnn2CCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
6 (preferred) BDBM50639834 (source_id) MolGlueDB:122 (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:BDBM50639834 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB122 Open -
BindingDB BDBM50639834 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639834 BDBM50639834 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)c1cc2c(cnn2CCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000023/LIG000023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000023/LIG000023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000023/LIG000023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000023/LIG000023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000023/LIG000023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639834 IC50 880 nM Moderate DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1