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BDBM581741

E3L028776
Internal ID: BDB028776
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028776/BDB028776.sdf
Basic Properties
Compound ID
E3L028776
Internal ID
BDB028776
Molecular formula
C16H19N3O2S
Molecular weight
317.414000
Exact mass
317.119798
XLogP
2.6886
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
KMGFPABYNRBGED-UHFFFAOYSA-N
SMILES
CC(C)(C)n1c(SC2CCC(=O)NC2=O)nc2ccccc21
Aliases
BDBM581741 (preferred) 3-(1-Tert-butylbenzimidazol-2-yl)sulfanylpiperidine-2,6-dione (source_name) BDBM581741 (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:BDBM581741 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581741 Open - 10.7270/Q24B3549
PubChem CID142623354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)n1c(SC2CCC(=O)NC2=O)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028776/BDB028776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028776/BDB028776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028776/BDB028776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028776/BDB028776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028776/BDB028776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581741 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1