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21

E3L067288
Internal ID: LIG001858
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001858/LIG001858.sdf
Basic Properties
Compound ID
E3L067288
Internal ID
LIG001858
Molecular formula
C15H19NO3
Molecular weight
261.321000
Exact mass
261.136493
XLogP
2.3857
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 3900.00000000 nM
2 activity record(s) imported
InChIKey
YAHLYYMAJMLQQH-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(C2CCC(=O)NC2=O)cc1
Aliases
21 (preferred) BDBM50630607 (source_id) MolGlueDB:452 (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:BDBM50630607 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB452 Open -
BindingDB BDBM50630607 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630607 BDBM50630607 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 CCCCOc1ccc(C2CCC(=O)NC2=O)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001858/LIG001858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001858/LIG001858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001858/LIG001858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001858/LIG001858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001858/LIG001858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630607 IC50 14000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630607 Ki 3900 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1