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BDBM50630610

E3L064244
Internal ID: BDB064244
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064244/BDB064244.sdf
Basic Properties
Compound ID
E3L064244
Internal ID
BDB064244
Molecular formula
C12H13N3O4S
Molecular weight
295.320000
Exact mass
295.062677
XLogP
0.2415
TPSA
104.3700
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 65000.00000000 nM
2 activity record(s) imported
InChIKey
OXPSJLDBCVUULG-UHFFFAOYSA-N
SMILES
CC(=O)Nc1sccc1C(=O)NC1CCC(=O)NC1=O
Aliases
BDBM50630610 (preferred) 2-acetamido-N-(2,6-dioxopiperidin-3-yl)thiophene-3-carboxamide (source_name) BDBM50630610 (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:BDBM50630610 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630610 Open - 10.1021/acs.jmedchem.3c00851 PMID: 37902300
PubChem CID156408625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1sccc1C(=O)NC1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064244/BDB064244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064244/BDB064244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064244/BDB064244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064244/BDB064244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064244/BDB064244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630610 IC50 131000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630610 Ki 65000 nM Low DOI: 10.1021/acs.jmedchem.3c00851
PMID: 37902300 		1