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BDBM581748

E3L028783
Internal ID: BDB028783
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028783/BDB028783.sdf
Basic Properties
Compound ID
E3L028783
Internal ID
BDB028783
Molecular formula
C15H15N3O2S
Molecular weight
301.371000
Exact mass
301.088498
XLogP
2.2685
TPSA
63.9900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
MJNMKQMKQXREBT-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2nc3ccccc3n2C2CC2)C(=O)N1
Aliases
BDBM581748 (preferred) 3-(1-Cyclopropylbenzimidazol-2-yl)sulfanylpiperidine-2,6-dione (source_name) BDBM581748 (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:BDBM581748 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581748 Open - 10.7270/Q24B3549
PubChem CID142623373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2nc3ccccc3n2C2CC2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028783/BDB028783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028783/BDB028783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028783/BDB028783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028783/BDB028783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028783/BDB028783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581748 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1