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18

E3L066073
Internal ID: LIG000643
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000643/LIG000643.sdf
Basic Properties
Compound ID
E3L066073
Internal ID
LIG000643
Molecular formula
C42H45F3N8O6
Molecular weight
814.866000
Exact mass
814.341416
XLogP
5.8165
TPSA
167.8600
HBA / HBD
10 / 3
Rotatable bonds
13
Heavy atoms / rings
59 / 8
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
IPHIYOXVUOYUTO-KWWSLGSDSA-N
SMILES
CN(CCCO[C@H]1C[C@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1
Aliases
18 (preferred) BDBM50639843 (source_id) MolGlueDB:523 (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:BDBM50639843 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB523 Open -
BindingDB BDBM50639843 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639843 BDBM50639843 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 CN(CCCO[C@H]1C[C@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3n2)CC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000643/LIG000643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000643/LIG000643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000643/LIG000643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000643/LIG000643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000643/LIG000643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639843 IC50 24 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1