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BDBM581819

E3L028842
Internal ID: BDB028842
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028842/BDB028842.sdf
Basic Properties
Compound ID
E3L028842
Internal ID
BDB028842
Molecular formula
C11H10N6O2S
Molecular weight
290.308000
Exact mass
290.058595
XLogP
0.1590
TPSA
113.5200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
XJLFTIQMZBSNPF-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2cc(-c3nn[nH]n3)ccn2)C(=O)N1
Aliases
BDBM581819 (preferred) 3-[[4-(2H-tetrazol-5-yl)-2-pyridinyl]sulfanyl]piperidine-2,6-dione (source_name) BDBM581819 (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:BDBM581819 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581819 Open - 10.7270/Q24B3549
PubChem CID142623342 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2cc(-c3nn[nH]n3)ccn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028842/BDB028842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028842/BDB028842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028842/BDB028842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028842/BDB028842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028842/BDB028842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581819 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1