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1-(Pyridin-2-ylmethyl)-1,3-diazinane-2,4-dione

E3L028771
Internal ID: BDB028771
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028771/BDB028771.sdf
Basic Properties
Compound ID
E3L028771
Internal ID
BDB028771
Molecular formula
C10H11N3O2
Molecular weight
205.217000
Exact mass
205.085127
XLogP
0.5235
TPSA
62.3000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
IZKNFVGCOSPGOW-UHFFFAOYSA-N
SMILES
O=C1CCN(Cc2ccccn2)C(=O)N1
Aliases
BDBM581735 (preferred) 1-(Pyridin-2-ylmethyl)-1,3-diazinane-2,4-dione (source_name) BDBM581735 (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:BDBM581735 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581735 Open - 10.7270/Q24B3549
PubChem CID73189200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN(Cc2ccccn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028771/BDB028771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028771/BDB028771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028771/BDB028771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028771/BDB028771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028771/BDB028771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581735 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1