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BDBM581724

E3L028764
Internal ID: BDB028764
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028764/BDB028764.sdf
Basic Properties
Compound ID
E3L028764
Internal ID
BDB028764
Molecular formula
C13H13N3O2S
Molecular weight
275.333000
Exact mass
275.072848
XLogP
1.4706
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
VOATYZILUZLLMZ-UHFFFAOYSA-N
SMILES
Cn1c(SC2CCC(=O)NC2=O)nc2ccccc21
Aliases
BDBM581724 (preferred) 3-(1-Methylbenzimidazol-2-yl)sulfanylpiperidine-2,6-dione (source_name) BDBM581724 (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:BDBM581724 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581724 Open - 10.7270/Q24B3549
PubChem CID142623314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(SC2CCC(=O)NC2=O)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028764/BDB028764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028764/BDB028764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028764/BDB028764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028764/BDB028764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028764/BDB028764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581724 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1