< Back to small molecule database

BDBM50630611

E3L064245
Internal ID: BDB064245
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064245/BDB064245.sdf
Basic Properties
Compound ID
E3L064245
Internal ID
BDB064245
Molecular formula
C15H14N2O4
Molecular weight
286.287000
Exact mass
286.095357
XLogP
1.2762
TPSA
88.4100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 15000.00000000 nM
2 activity record(s) imported
InChIKey
LVMVFZVVJVFJKX-UHFFFAOYSA-N
SMILES
Cc1cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2o1
Aliases
BDBM50630611 (preferred) N-(2,6-dioxopiperidin-3-yl)-2-methyl-1-benzofuran-7-carboxamide (source_name) BDBM50630611 (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:BDBM50630611 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630611 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
PubChem CID156408646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064245/BDB064245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064245/BDB064245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064245/BDB064245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064245/BDB064245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064245/BDB064245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630611 IC50 36000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630611 Ki 15000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1