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BDBM581768

E3L028801
Internal ID: BDB028801
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028801/BDB028801.sdf
Basic Properties
Compound ID
E3L028801
Internal ID
BDB028801
Molecular formula
C11H13N3O2S
Molecular weight
251.311000
Exact mass
251.072848
XLogP
0.9907
TPSA
71.9500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
GVJFWNZEYOEHBP-UHFFFAOYSA-N
SMILES
Cc1cc(C)nc(SC2CCC(=O)NC2=O)n1
Aliases
BDBM581768 (preferred) 3-(4,6-Dimethylpyrimidin-2-yl)sulfanylpiperidine-2,6-dione (source_name) BDBM581768 (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:BDBM581768 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581768 Open - 10.7270/Q24B3549
PubChem CID142623473 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)nc(SC2CCC(=O)NC2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028801/BDB028801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028801/BDB028801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028801/BDB028801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028801/BDB028801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028801/BDB028801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581768 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1