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19

E3L066570
Internal ID: LIG001140
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001140/LIG001140.sdf
Basic Properties
Compound ID
E3L066570
Internal ID
LIG001140
Molecular formula
C43H45F5N8O6
Molecular weight
864.873000
Exact mass
864.338222
XLogP
6.7541
TPSA
167.8600
HBA / HBD
10 / 3
Rotatable bonds
14
Heavy atoms / rings
62 / 8
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
PBFNLOLLNOCFFN-VOSGNALJSA-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)c(C(F)F)cc3n2)CC1
Aliases
19 (preferred) BDBM50639844 (source_id) MolGlueDB:522 (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:BDBM50639844 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB522 Open -
BindingDB BDBM50639844 Open - 10.7270/Q23F4V8G PMID: 38920289
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50639844 BDBM50639844 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)c(C(F)F)cc3n2)CC1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001140/LIG001140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001140/LIG001140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001140/LIG001140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001140/LIG001140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001140/LIG001140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639844 IC50 24 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1