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BDBM581720

E3L028760
Internal ID: BDB028760
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028760/BDB028760.sdf
Basic Properties
Compound ID
E3L028760
Internal ID
BDB028760
Molecular formula
C12H10ClN3O2S
Molecular weight
295.751000
Exact mass
295.018225
XLogP
2.1136
TPSA
74.8500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
QIBXNDFNYXFSIA-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2nc3ccc(Cl)cc3[nH]2)C(=O)N1
Aliases
BDBM581720 (preferred) 3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]piperidine-2,6-dione (source_name) BDBM581720 (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:BDBM581720 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581720 Open - 10.7270/Q24B3549
PubChem CID86793742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2nc3ccc(Cl)cc3[nH]2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028760/BDB028760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028760/BDB028760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028760/BDB028760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028760/BDB028760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028760/BDB028760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581720 IC50 5500 nM Low DOI: 10.7270/Q24B3549 2 source records