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BDBM50630782

E3L064247
Internal ID: BDB064247
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064247/BDB064247.sdf
Basic Properties
Compound ID
E3L064247
Internal ID
BDB064247
Molecular formula
C17H15N5O6S
Molecular weight
417.403000
Exact mass
417.074304
XLogP
-1.1765
TPSA
161.5300
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 28630.00000000 nM
1 activity record(s) imported
InChIKey
MBJWTDRCYZYMDO-UHFFFAOYSA-N
SMILES
Nc1ccn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(=O)n1
Aliases
BDBM50630782 (preferred) 3-[5-(4-amino-2-oxopyrimidin-1-yl)sulfonyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (source_name) BDBM50630782 (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:BDBM50630782 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630782 Open - 10.1021/acsmedchemlett.3c00371 PMID: 37974938
PubChem CID172459362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064247/BDB064247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064247/BDB064247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064247/BDB064247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064247/BDB064247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064247/BDB064247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50630782 IC50 28630 nM Low DOI: 10.1021/acsmedchemlett.3c00371
PMID: 37974938 		1