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7

E3L066743
Internal ID: LIG001313
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001313/LIG001313.sdf
Basic Properties
Compound ID
E3L066743
Internal ID
LIG001313
Molecular formula
C38H41F3N8O6
Molecular weight
762.790000
Exact mass
762.310116
XLogP
4.5931
TPSA
187.6500
HBA / HBD
10 / 5
Rotatable bonds
15
Heavy atoms / rings
55 / 6
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
RKDBBXGRXIYXMB-UHFFFAOYSA-N
SMILES
CC(C)(O)c1cc2nn(CCCCCNCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
7 (preferred) BDBM50639835 (source_id) MolGlueDB:127 (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:BDBM50639835 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB127 Open -
BindingDB BDBM50639835 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639835 BDBM50639835 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(CCCCCNCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001313/LIG001313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001313/LIG001313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001313/LIG001313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001313/LIG001313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001313/LIG001313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639835 IC50 79 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1