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23

E3L066542
Internal ID: LIG001112
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001112/LIG001112.sdf
Basic Properties
Compound ID
E3L066542
Internal ID
LIG001112
Molecular formula
C17H21N3O3
Molecular weight
315.373000
Exact mass
315.158292
XLogP
1.6596
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 430.00000000 nM
2 activity record(s) imported
InChIKey
OUEGCYAVXIPRPX-UHFFFAOYSA-N
SMILES
CCCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
Aliases
23 (preferred) BDBM50630608 (source_id) MolGlueDB:448 (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:BDBM50630608 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB448 Open -
BindingDB BDBM50630608 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50630608 BDBM50630608 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 CCCCNc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001112/LIG001112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001112/LIG001112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001112/LIG001112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001112/LIG001112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001112/LIG001112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630608 IC50 7400 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630608 Ki 430 nM Moderate DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1